N-(2-chloro-5-methylphenyl)-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 825475
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)Nc1cc(C)ccc1Cl)C
• InChI: InChI=1S/C20H31ClN4O/c1-15-4-5-18(21)19(14-15)22-20(26)25-8-6-17(7-9-25)16(2)24-12-10-23(3)11-13-24/h4-5,14,16-17H,6-13H2,1-3H3,(H,22,26)
• InChIKey: UYNOBWZKPIRWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-methylphenyl)-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-methylphenyl)-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-chloro-5-methylphenyl)-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14129448
• LogD (pH = 7.4): 1.2731283
• Log P: 3.1933303
• 摩尔折射率: 109.9751 cm^3
• 极化性: 41.833374 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: 2.16
• LOG S: -3.81
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3