2-(carbamoylamino)-N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 835490
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(NCC(=O)NCC1CN(Cc2cc(c(cc2)C)C)CCC1)N
• Canonical SMILES: O=C(CNC(=O)N)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-5-6-15(8-14(13)2)11-22-7-3-4-16(12-22)9-20-17(23)10-21-18(19)24/h5-6,8,16H,3-4,7,9-12H2,1-2H3,(H,20,23)(H3,19,21,24)
• InChIKey: SLTOKOBJELSDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.93114
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1789424
• LogD (pH = 7.4): -0.59787285
• Log P: 1.0348384
• 摩尔折射率: 95.7081 cm^3
• 极化性: 36.621372 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 0.82
• LOG S: -2.33
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6