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

• ChemBase编号: 401951
• 分子式: C20H28ClN3O2S
• 平均质量: 409.97322
• 单一同位素质量: 409.15907583
• SMILES: n1c(sc(c1Cl)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1sc(nc1Cl)N(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H28ClN3O2S/c1-23(2)19-22-18(21)17(27-19)13-24-10-8-20(14-25,9-11-24)12-15-4-6-16(26-3)7-5-15/h4-7,25H,8-14H2,1-3H3
• InChIKey: OPHXRIRSPQGPNL-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}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: [1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.793093
• LogD (pH = 7.4): 3.4744723
• Log P: 3.899753
• 摩尔折射率: 113.4608 cm^3
• 极化性: 43.067013 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.79
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5