1-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 510925
• 分子式: C21H26ClN3OS
• 平均质量: 403.96864
• 单一同位素质量: 403.14851115
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H26ClN3OS/c1-16-5-2-3-7-18(16)24-13-11-23(12-14-24)17-6-4-10-25(15-17)21(26)19-8-9-20(22)27-19/h2-3,5,7-9,17H,4,6,10-15H2,1H3
• InChIKey: WKPFWSLKLZLJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0850914
• LogD (pH = 7.4): 4.5138087
• Log P: 4.6900306
• 摩尔折射率: 112.6045 cm^3
• 极化性: 42.904278 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.56
• LOG S: -5.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3