1-[3-(2-phenylethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 386183
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C1(C(=O)N2CC(CCc3ccccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O2/c19-16(21)18(10-11-18)17(22)20-12-4-7-15(13-20)9-8-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,19,21)
• InChIKey: XVZAOMWLOQXWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-phenylethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(2-phenylethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.091133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3759046
• LogD (pH = 7.4): 2.3759046
• Log P: 2.3759046
• 摩尔折射率: 85.6095 cm^3
• 极化性: 33.30884 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.67
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5