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

• ChemBase编号: 379453
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1CCNCC1
• InChI: InChI=1S/C22H35N5O/c28-22(25-20-5-10-23-11-6-20)19-4-2-12-27(17-19)21-7-13-26(14-8-21)16-18-3-1-9-24-15-18/h1,3,9,15,19-21,23H,2,4-8,10-14,16-17H2,(H,25,28)
• InChIKey: FWYVUTVRCAEHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.905416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.792419
• LogD (pH = 7.4): -5.168125
• Log P: 0.01328603
• 摩尔折射率: 112.9981 cm^3
• 极化性: 44.33971 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5