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

• ChemBase编号: 750268
• 分子式: C21H30ClN3OS
• 平均质量: 408.0004
• 单一同位素质量: 407.17981128
• SMILES: n1c(sc(c1Cl)CN1CCC(CC1)(CO)CCCc1ccccc1)N(C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C21H30ClN3OS/c1-24(2)20-23-19(22)18(27-20)15-25-13-11-21(16-26,12-14-25)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,26H,6,9-16H2,1-2H3
• InChIKey: BZJAGBHZMQIGRW-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-(3-phenylpropyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• 别名: [1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.87819
• LogD (pH = 7.4): 4.545894
• Log P: 4.946562
• 摩尔折射率: 116.1996 cm^3
• 极化性: 44.215733 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.19
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7