1-(3,3-diphenylpiperidine-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 471827
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c23-19(25)21(13-14-21)20(26)24-15-7-12-22(16-24,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H2,23,25)
• InChIKey: MVYZTWFEIJOJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3,3-diphenylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3,3-diphenylpiperidin-1-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.088036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.998572
• LogD (pH = 7.4): 2.998572
• Log P: 2.998572
• 摩尔折射率: 111.395 cm^3
• 极化性: 39.29689 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.65
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4