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

• ChemBase编号: 591507
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2nccs2)CC1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1nccs1
• InChI: InChI=1S/C13H20N2OS/c1-10-8-15(9-12-14-5-7-17-12)6-4-13(10,16)11-2-3-11/h5,7,10-11,16H,2-4,6,8-9H2,1H3/t10-,13+/m1/s1
• InChIKey: TXHNSDFOAYYUMT-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8194822
• LogD (pH = 7.4): 0.8077875
• Log P: 1.1483309
• 摩尔折射率: 69.1084 cm^3
• 极化性: 27.210716 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: 1.9
• LOG S: -1.66
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3