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

• ChemBase编号: 432246
• 分子式: C20H26F3N3OS
• 平均质量: 413.5001496
• 单一同位素质量: 413.17486813
• SMILES: c1(ncc(s1)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(s1)N(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3OS/c1-25(2)18-24-12-17(28-18)13-26-8-6-19(14-27,7-9-26)11-15-4-3-5-16(10-15)20(21,22)23/h3-5,10,12,27H,6-9,11,13-14H2,1-2H3
• InChIKey: MHJHCSONMVRJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• LogD (pH = 5.5): 1.4178312
• LogD (pH = 7.4): 3.190819
• Log P: 4.111051
• 摩尔折射率: 107.1052 cm^3
• 极化性: 39.637012 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
• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.62
• LOG S: -4.53
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1