N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 430779
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C20H31ClN4O/c1-15-11-16(2)19(18(21)12-15)22-20(26)25-6-4-5-17(14-25)13-24-9-7-23(3)8-10-24/h11-12,17H,4-10,13-14H2,1-3H3,(H,22,26)
• InChIKey: PWYXAEYQDXJRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.375441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30883616
• LogD (pH = 7.4): 2.0171776
• Log P: 3.3317335
• 摩尔折射率: 110.4987 cm^3
• 极化性: 41.76009 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.23
• LOG S: -3.87
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3