[(3R,5R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 346423
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(sc(nn1)C)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)c1nnc(s1)C
• InChI: InChI=1S/C14H24N4OS/c1-11-15-16-14(20-11)18-8-12(6-13(9-18)10-19)7-17-4-2-3-5-17/h12-13,19H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: GZGZOZUZWDUZJG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6972513
• LogD (pH = 7.4): -1.174966
• Log P: 0.5682625
• 摩尔折射率: 83.7446 cm^3
• 极化性: 31.105484 Å^3
• 极化表面积: 52.49 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: -0.05
• LOG S: -0.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4