4-(carbamoylmethyl)-N-[3-(4-methylphenyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 865739
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCN(CC(=O)N)CC1)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: NC(=O)CN1CCN(CC1)C(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-5-7-16(8-6-15)17-3-2-4-18(13-17)22-20(26)24-11-9-23(10-12-24)14-19(21)25/h2-8,13H,9-12,14H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: CYEOZDRJPXVBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carbamoylmethyl)-N-[3-(4-methylphenyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(carbamoylmethyl)-N-[3-(4-methylphenyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-amino-2-oxoethyl)-N-(4'-methylbiphenyl-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.265158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.735243
• LogD (pH = 7.4): 1.9989188
• Log P: 2.0035698
• 摩尔折射率: 103.5254 cm^3
• 极化性: 40.2731 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4