1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 681082
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-17(25-19(20-2)21-13)18(24)22-10-8-15(9-11-22)16(23)12-14-6-4-3-5-7-14/h3-7,15-16,23H,8-12H2,1-2H3,(H,20,21)
• InChIKey: AQDPCONZLXRUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-(1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.793737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2022407
• LogD (pH = 7.4): 2.202428
• Log P: 2.2024305
• 摩尔折射率: 101.761 cm^3
• 极化性: 37.99875 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5