1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 478571
• 分子式: C15H22ClN5OS
• 平均质量: 355.88608
• 单一同位素质量: 355.12335903
• SMILES: n1c(sc(c1Cl)CN1CCC(Cn2cncc2)(CC1)O)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCC(CC1)(O)Cn1cncc1)N(C)C
• InChI: InChI=1S/C15H22ClN5OS/c1-19(2)14-18-13(16)12(23-14)9-20-6-3-15(22,4-7-20)10-21-8-5-17-11-21/h5,8,11,22H,3-4,6-7,9-10H2,1-2H3
• InChIKey: PVASRPOFYFNWEE-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-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77190685
• LogD (pH = 7.4): 1.1885475
• Log P: 1.4711457
• 摩尔折射率: 94.9156 cm^3
• 极化性: 35.56915 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -0.51
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5