methyl 3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}benzoate

• ChemBase ID: 524409
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(NC1CN(Cc2ncccc2)CCC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-26-20(25)16-7-4-6-15(12-16)19(24)22-18-9-5-11-23(14-18)13-17-8-2-3-10-21-17/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,22,24)
• InChIKey: HIJJGRNVMDXIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}benzoate
• Synonyms: methyl 3-({[1-(2-pyridinylmethyl)-3-piperidinyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0464108
• LogD (pH = 7.4): 2.0672216
• Log P: 2.1235209
• Molar Refractivity: 99.2222 cm^3
• Polarizability: 38.120853 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.77
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5