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

• ChemBase编号: 660040
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H39N5O/c1-2-27-14-8-22(9-15-27)28-16-10-23(11-17-28)29-13-5-6-20(19-29)24(30)26-18-21-7-3-4-12-25-21/h3-4,7,12,20,22-23H,2,5-6,8-11,13-19H2,1H3,(H,26,30)
• InChIKey: AFXSFUXCFJENLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 122.5192 cm^3
• 极化性: 48.02807 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.26889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.7184286
• LogD (pH = 7.4): -3.6736376
• Log P: 0.8346138

Provided by Chembridge

• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.29