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

• ChemBase编号: 347359
• 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(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CNCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H35N5O/c1-22-10-14-24(2)21(27)19-6-4-11-26(17-19)20-7-12-25(13-8-20)16-18-5-3-9-23-15-18/h3,5,9,15,19-20,22H,4,6-8,10-14,16-17H2,1-2H3
• InChIKey: LHBCKHVEGYZYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylamino)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(methylamino)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(methylamino)ethyl]-1'-(pyridin-3-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): -7.5500164
• LogD (pH = 7.4): -4.638533
• Log P: 0.22880049
• 摩尔折射率: 110.4628 cm^3
• 极化性: 43.22832 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