(2R)-N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-methylpiperazine-1-carboxamide

• ChemBase编号: 474204
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: C(=O)(N1[C@@H](CNCC1)C)Nc1cc(c(C(=O)N(C)C)cc1)Cl
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)Nc1ccc(c(c1)Cl)C(=O)N(C)C
• InChI: InChI=1S/C15H21ClN4O2/c1-10-9-17-6-7-20(10)15(22)18-11-4-5-12(13(16)8-11)14(21)19(2)3/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,18,22)/t10-/m1/s1
• InChIKey: UTOFLEWQZOKXJQ-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-methylpiperazine-1-carboxamide
• IUPAC传统名: (2R)-N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-methylpiperazine-1-carboxamide
• 别名: (2R)-N-{3-chloro-4-[(dimethylamino)carbonyl]phenyl}-2-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.595009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2733746
• LogD (pH = 7.4): 0.4556731
• Log P: 1.1074466
• 摩尔折射率: 88.2419 cm^3
• 极化性: 32.951218 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.49
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2