methyl 4-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate

• ChemBase ID: 460439
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H32N4O5/c1-35-24(32)20-9-7-19(8-10-20)17-30-14-11-21(12-15-30)27(23-6-2-3-13-28-23)25(33)31(26(34)29-27)18-22-5-4-16-36-22/h2-3,6-10,13,21-22H,4-5,11-12,14-18H2,1H3,(H,29,34)
• InChIKey: MKGVVCYPJIZJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• Synonyms: methyl 4-({4-[2,5-dioxo-4-(2-pyridinyl)-1-(tetrahydro-2-furanylmethyl)-4-imidazolidinyl]-1-piperidinyl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5876045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0024137099
• LogD (pH = 7.4): 1.7787939
• Log P: 2.587967
• Molar Refractivity: 132.8982 cm^3
• Polarizability: 51.69498 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -5.16
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 7