N-[3-(dimethylcarbamoyl)phenyl]-3-phenylpiperazine-1-carboxamide

• ChemBase编号: 739359
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Nc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C20H24N4O2/c1-23(2)19(25)16-9-6-10-17(13-16)22-20(26)24-12-11-21-18(14-24)15-7-4-3-5-8-15/h3-10,13,18,21H,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: GTHFPNRCZFEYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)phenyl]-3-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)phenyl]-3-phenylpiperazine-1-carboxamide
• 别名: N-{3-[(dimethylamino)carbonyl]phenyl}-3-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16774973
• LogD (pH = 7.4): 1.6559134
• Log P: 1.871067
• 摩尔折射率: 103.3011 cm^3
• 极化性: 38.769375 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3