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

• ChemBase编号: 510472
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C1(C(=O)N(CCNC)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CNCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H35N5O/c1-22-11-15-24(2)21(27)19-4-3-12-26(17-19)20-7-13-25(14-8-20)16-18-5-9-23-10-6-18/h5-6,9-10,19-20,22H,3-4,7-8,11-17H2,1-2H3
• InChIKey: PAEQWTMABRVUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.6396637
• LogD (pH = 7.4): -4.666473
• Log P: 0.22880049
• 摩尔折射率: 110.4628 cm^3
• 极化性: 43.228065 Å^3
• 极化表面积: 51.71 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: 0.09
• LOG S: -2.01
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7