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

• ChemBase编号: 405074
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCCC(C)C
• Canonical SMILES: CC(CCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H38N4O/c1-19(2)6-4-12-26-14-9-22(10-15-26)27-13-5-8-21(18-27)23(28)25-17-20-7-3-11-24-16-20/h3,7,11,16,19,21-22H,4-6,8-10,12-15,17-18H2,1-2H3,(H,25,28)
• InChIKey: OKTKEMDTUKOIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4812765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.367777
• LogD (pH = 7.4): -0.90247357
• Log P: 2.4250147
• 摩尔折射率: 115.8649 cm^3
• 极化性: 45.39184 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8