1-(2-methoxyacetyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}piperidine-3-carboxamide

• ChemBase编号: 822472
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(NC(=O)C2CN(C(=O)COC)CCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H28N2O3/c1-15-5-3-6-16(11-15)12-20(8-9-20)21-19(24)17-7-4-10-22(13-17)18(23)14-25-2/h3,5-6,11,17H,4,7-10,12-14H2,1-2H3,(H,21,24)
• InChIKey: RIGKOAIRTQXJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-[1-(3-methylbenzyl)cyclopropyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.612418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8045826
• LogD (pH = 7.4): 1.8045828
• Log P: 1.8045828
• 摩尔折射率: 97.1691 cm^3
• 极化性: 37.6862 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6