dimethyl(1-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}ethyl)amine

• ChemBase编号: 684584
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: c1(nc2c(c(c1)C)cc(SC)cc2)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C20H29N3S/c1-14-12-20(21-19-7-6-17(24-5)13-18(14)19)23-10-8-16(9-11-23)15(2)22(3)4/h6-7,12-13,15-16H,8-11H2,1-5H3
• InChIKey: WBIUOLSHVLRTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}ethyl)amine
• IUPAC传统名: dimethyl(1-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}ethyl)amine
• 别名: N,N-dimethyl-1-{1-[4-methyl-6-(methylthio)-2-quinolinyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37030745
• LogD (pH = 7.4): 2.0394192
• Log P: 4.879022
• 摩尔折射率: 107.2094 cm^3
• 极化性: 42.177055 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4