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

• ChemBase编号: 530781
• 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(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1cccn1
• InChI: InChI=1S/C22H32N6O/c29-22(24-10-15-28-12-3-9-25-28)20-5-2-11-27(18-20)21-6-13-26(14-7-21)17-19-4-1-8-23-16-19/h1,3-4,8-9,12,16,20-21H,2,5-7,10-11,13-15,17-18H2,(H,24,29)
• InChIKey: LIAOUJCQQGHLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.640916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.983539
• LogD (pH = 7.4): -2.117909
• Log P: 0.59910876
• 摩尔折射率: 125.8341 cm^3
• 极化性: 44.414593 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