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

• ChemBase编号: 622703
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: N1(C2CCN(CC2)C2CNCCC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCCNC1)NCc1ccccn1
• InChI: InChI=1S/C22H35N5O/c28-22(25-16-19-4-1-2-11-24-19)18-6-12-26(13-7-18)20-8-14-27(15-9-20)21-5-3-10-23-17-21/h1-2,4,11,18,20-21,23H,3,5-10,12-17H2,(H,25,28)
• InChIKey: LAOMBGFSCTUMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.341811
• LogD (pH = 7.4): -4.3702154
• Log P: 0.39625338
• 摩尔折射率: 112.4091 cm^3
• 极化性: 44.340538 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: 0.52
• LOG S: -1.16
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5