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

• ChemBase编号: 389290
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H34N4O2/c1-2-27-14-13-24-11-7-20(8-12-24)25-10-4-6-19(17-25)21(26)23-16-18-5-3-9-22-15-18/h3,5,9,15,19-20H,2,4,6-8,10-14,16-17H2,1H3,(H,23,26)
• InChIKey: WNFODZKISPCRLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4433956
• LogD (pH = 7.4): -2.1658108
• Log P: 0.6793603
• 摩尔折射率: 108.6338 cm^3
• 极化性: 42.38726 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.28
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8