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

• ChemBase编号: 425546
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(NC(=O)C2CCN(CC(=O)N)CC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H27N3O2/c1-14-3-2-4-15(11-14)12-19(7-8-19)21-18(24)16-5-9-22(10-6-16)13-17(20)23/h2-4,11,16H,5-10,12-13H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: QBLUTINXBYAWHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5689627
• LogD (pH = 7.4): 0.9954588
• 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: 1.14
• LOG S: -2.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6