(3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 425522
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(c(nns1)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1snnc1C
• InChI: InChI=1S/C14H23N3OS/c1-10-8-17(9-13-11(2)15-16-19-13)7-6-14(10,18)12-4-3-5-12/h10,12,18H,3-9H2,1-2H3/t10-,14+/m1/s1
• InChIKey: NLQIIGOIWDDZBE-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5454906
• LogD (pH = 7.4): 1.1809541
• Log P: 1.7134876
• 摩尔折射率: 77.8476 cm^3
• 极化性: 29.97212 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.88
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3