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

• ChemBase编号: 473720
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CCNCC1
• InChI: InChI=1S/C22H35N5O/c28-22(25-20-5-11-24-12-6-20)19-2-1-13-27(17-19)21-7-14-26(15-8-21)16-18-3-9-23-10-4-18/h3-4,9-10,19-21,24H,1-2,5-8,11-17H2,(H,25,28)
• InChIKey: KRJSIDYZWMMAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.881821
• LogD (pH = 7.4): -5.1968317
• Log P: 0.01328603
• 摩尔折射率: 112.9981 cm^3
• 极化性: 44.339455 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