(3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 448657
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: c1(c(nns1)C(C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1snnc1C(C)C
• InChI: InChI=1S/C17H29N3O2S/c1-12(2)16-15(23-19-18-16)11-20-7-6-17(21,13(3)10-20)14-4-8-22-9-5-14/h12-14,21H,4-11H2,1-3H3/t13-,17+/m1/s1
• InChIKey: HSSOUQYTVVRCHH-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20834629
• LogD (pH = 7.4): 1.5401949
• Log P: 2.1536505
• 摩尔折射率: 93.7995 cm^3
• 极化性: 36.19532 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.17
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4