1-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 636532
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(C(=O)N2CC(C(=O)c3c4c(ccc3)cccc4)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c22-19(25)21(10-11-21)20(26)23-12-4-7-15(13-23)18(24)17-9-3-6-14-5-1-2-8-16(14)17/h1-3,5-6,8-9,15H,4,7,10-13H2,(H2,22,25)
• InChIKey: OMBGBDSDZXFNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(1-naphthoyl)piperidin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.684026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1103582
• LogD (pH = 7.4): 2.1103582
• Log P: 2.1103582
• 摩尔折射率: 98.1941 cm^3
• 极化性: 39.102497 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4