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

• ChemBase编号: 628190
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(CC(C(=O)NCCN(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CN(CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H35N5O/c1-24(2)14-10-23-21(27)19-6-4-11-26(17-19)20-7-12-25(13-8-20)16-18-5-3-9-22-15-18/h3,5,9,15,19-20H,4,6-8,10-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: DXKFARIFSNNIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.054193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.0824857
• LogD (pH = 7.4): -3.468491
• Log P: 0.38817236
• 摩尔折射率: 110.8608 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: 0.28
• LOG S: -2.17
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7