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

• ChemBase编号: 387958
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)C(C)C)CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(C)C)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O2/c1-16(2)21(27)24-11-7-19(8-12-24)25-10-4-6-18(15-25)20(26)23-14-17-5-3-9-22-13-17/h3,5,9,13,16,18-19H,4,6-8,10-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: HOZYQYNYUXEXMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.610303
• LogD (pH = 7.4): -1.2607331
• Log P: 0.8399443
• 摩尔折射率: 106.3143 cm^3
• 极化性: 41.37728 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5