1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 407981
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)n[nH]cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1)NCc1cccnc1
• InChI: InChI=1S/C21H28N6O2/c28-20(23-14-16-3-1-8-22-13-16)17-4-2-10-27(15-17)18-6-11-26(12-7-18)21(29)19-5-9-24-25-19/h1,3,5,8-9,13,17-18H,2,4,6-7,10-12,14-15H2,(H,23,28)(H,24,25)
• InChIKey: JKAGDTZFTDOGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(1H-pyrazol-3-ylcarbonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.374278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2876906
• LogD (pH = 7.4): -1.8778613
• Log P: -0.12978731
• Molar Refractivity: 111.0988 cm^3
• Polarizability: 42.065422 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -0.82
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5