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

• ChemBase编号: 511166
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(CC(C(=O)NCCn2nccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCn1cccn1
• InChI: InChI=1S/C22H32N6O/c29-22(24-11-16-28-13-2-8-25-28)20-3-1-12-27(18-20)21-6-14-26(15-7-21)17-19-4-9-23-10-5-19/h2,4-5,8-10,13,20-21H,1,3,6-7,11-12,14-18H2,(H,24,29)
• InChIKey: KBTKBULNJLNPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.65596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0729833
• LogD (pH = 7.4): -2.14594
• Log P: 0.59910876
• 摩尔折射率: 125.8341 cm^3
• 极化性: 44.414337 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.38
• LOG S: -1.11
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7