N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 449535
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H32N4O2/c28-23(25-17-21-6-4-16-29-21)9-8-19-10-14-26(15-11-19)18-20-5-3-13-27(20)22-7-1-2-12-24-22/h1-3,5,7,12-13,19,21H,4,6,8-11,14-18H2,(H,25,28)
• InChIKey: QJKQDYGICOGLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: 3-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 44.48795 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.788958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37820557
• LogD (pH = 7.4): 1.2984082
• Log P: 2.7145507
• Molar Refractivity: 124.9188 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.97