(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

• ChemBase编号: 658953
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCCc1nnc(s1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H27N3O2S/c1-3-4-14-17-18-15(22-14)19-8-7-16(20,12(2)11-19)13-5-9-21-10-6-13/h12-13,20H,3-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: WXDIFECDORXYMF-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9516757
• LogD (pH = 7.4): 1.9516934
• Log P: 1.9516938
• 摩尔折射率: 90.2835 cm^3
• 极化性: 33.96564 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.82
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4