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

• ChemBase编号: 564456
• 分子式: C13H23N3O2S
• 平均质量: 285.40562
• 单一同位素质量: 285.15109799
• SMILES: c1(nnc(s1)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1nnc(s1)C
• InChI: InChI=1S/C13H23N3O2S/c1-10-8-16(9-12-15-14-11(2)19-12)6-4-13(10,17)5-7-18-3/h10,17H,4-9H2,1-3H3/t10-,13-/m1/s1
• InChIKey: IQSFWJUBDDWAHD-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7520878
• LogD (pH = 7.4): -0.48918527
• Log P: -0.37994406
• 摩尔折射率: 77.6388 cm^3
• 极化性: 29.564999 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -0.21
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5