N-benzyl-1-(1-cyclobutanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 413689
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2CCC2)CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCC1)NCc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c27-22(24-16-18-6-2-1-3-7-18)20-10-5-13-26(17-20)21-11-14-25(15-12-21)23(28)19-8-4-9-19/h1-3,6-7,19-21H,4-5,8-17H2,(H,24,27)
• InChIKey: SICZXBHLQDTSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(1-cyclobutanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(1-cyclobutanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-benzyl-1'-(cyclobutylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3544195
• LogD (pH = 7.4): -0.09390443
• Log P: 2.0384595
• 摩尔折射率: 111.27 cm^3
• 极化性: 43.389923 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5