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

• ChemBase ID: 621526
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: C1(CC1)(CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCC1(CC1)C(C)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)24(9-10-24)18-26-23(29)21-6-4-12-28(17-21)22-7-13-27(14-8-22)16-20-5-3-11-25-15-20/h3,5,11,15,19,21-22H,4,6-10,12-14,16-18H2,1-2H3,(H,26,29)
• InChIKey: JTVORVRRMAEZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.081715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3228219
• LogD (pH = 7.4): -0.45732245
• Log P: 2.2596936
• Molar Refractivity: 118.3314 cm^3
• Polarizability: 46.502415 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.89
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7