N-cyclopropyl-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase ID: 351537
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: n1(c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1cccnc1)NC1CC1
• InChI: InChI=1S/C24H33N5O/c30-24(26-20-5-6-20)19-7-15-28(16-8-19)21-9-13-27(14-10-21)18-23-4-2-12-29(23)22-3-1-11-25-17-22/h1-4,11-12,17,19-21H,5-10,13-16,18H2,(H,26,30)
• InChIKey: KTGNLNXTLSOCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2352278
• LogD (pH = 7.4): -1.015843
• Log P: 1.5607047
• Molar Refractivity: 129.8368 cm^3
• Polarizability: 47.12345 Å^3
• Polar Surface Area: 53.4 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: 0.66
• LOG S: -2.56
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6