2-methyl-4-{3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 629181
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N2O2S/c1-20(2,24)10-9-15-6-5-7-16(14-15)19(23)22-12-4-3-8-17(22)18-21-11-13-25-18/h5-7,11,13-14,17,24H,3-4,8-10,12H2,1-2H3
• InChIKey: YABUZRURBOFNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4528599
• LogD (pH = 7.4): 3.4530227
• Log P: 3.4530249
• 摩尔折射率: 101.194 cm^3
• 极化性: 38.75939 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5