1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 403326
• 分子式: C20H29ClN4S
• 平均质量: 392.98906
• 单一同位素质量: 392.18014563
• SMILES: n1c(sc(c1Cl)CN1CC(N(CCc2ccccc2)C)CCC1)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1sc(nc1Cl)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H29ClN4S/c1-23(2)20-22-19(21)18(26-20)15-25-12-7-10-17(14-25)24(3)13-11-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3
• InChIKey: PUUAGJYOQMOWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3849089
• LogD (pH = 7.4): 2.6035302
• Log P: 4.819734
• 摩尔折射率: 113.9591 cm^3
• 极化性: 43.276775 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.49
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6