(3R,4R)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol

• ChemBase编号: 471185
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: [C@]1([C@@H](CN(Cc2nccs2)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1nccs1
• InChI: InChI=1S/C14H22N2OS/c1-11-9-16(10-13-15-6-8-18-13)7-5-14(11,17)12-3-2-4-12/h6,8,11-12,17H,2-5,7,9-10H2,1H3/t11-,14+/m1/s1
• InChIKey: WZRQSRXNRUHVSA-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.330946
• LogD (pH = 7.4): 1.2766026
• Log P: 1.5928996
• 摩尔折射率: 73.7094 cm^3
• 极化性: 29.04943 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.25
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3