1-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 490147
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(NC(=O)CN2CCC(C(=O)N)CC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1cccc(c1)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H27N3O2/c1-14-3-2-4-15(11-14)12-19(7-8-19)21-17(23)13-22-9-5-16(6-10-22)18(20)24/h2-4,11,16H,5-10,12-13H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: VAJCZDKSCIGQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-{[1-(3-methylbenzyl)cyclopropyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.379781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7976134
• LogD (pH = 7.4): 0.8686759
• Log P: 1.2669432
• 摩尔折射率: 94.5053 cm^3
• 极化性: 36.67553 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.65
• LOG S: -3.01
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6