N-[2-(1H-pyrazol-4-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 411740
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(CC(C(=O)NCCc2c[nH]nc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C22H32N6O/c29-22(24-9-5-18-14-25-26-15-18)20-4-2-10-28(17-20)21-6-11-27(12-7-21)16-19-3-1-8-23-13-19/h1,3,8,13-15,20-21H,2,4-7,9-12,16-17H2,(H,24,29)(H,25,26)
• InChIKey: WNQMSCLBNJUSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-pyrazol-4-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-pyrazol-4-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(1H-pyrazol-4-yl)ethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8958101
• LogD (pH = 7.4): -2.0301719
• Log P: 0.68684614
• 摩尔折射率: 115.8967 cm^3
• 极化性: 44.413227 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.13
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7