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

• ChemBase编号: 552197
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1cc(N(C)C)ccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C19H24N4O/c1-22(2)17-10-6-9-16(13-17)21-19(24)23-12-11-20-18(14-23)15-7-4-3-5-8-15/h3-10,13,18,20H,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: HPPJXVUYUBRJKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.287652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95635116
• LogD (pH = 7.4): 2.4656885
• Log P: 2.6811185
• 摩尔折射率: 98.8579 cm^3
• 极化性: 37.08686 Å^3
• 极化表面积: 47.61 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: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.67
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3