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

• ChemBase编号: 325276
• 分子式: C20H28ClN3OS
• 平均质量: 393.97382
• 单一同位素质量: 393.16416121
• SMILES: n1c(sc(c1Cl)CN1CC(CCc2ccccc2)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1sc(nc1Cl)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H28ClN3OS/c1-23(2)19-22-18(21)17(26-19)13-24-12-6-10-20(14-24,15-25)11-9-16-7-4-3-5-8-16/h3-5,7-8,25H,6,9-15H2,1-2H3
• InChIKey: UCAAJHFFHIZYJQ-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}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• 别名: [1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.579921
• LogD (pH = 7.4): 4.251146
• Log P: 4.6579003
• 摩尔折射率: 111.4446 cm^3
• 极化性: 42.3762 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 4.0
• LOG S: -4.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6