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

• ChemBase编号: 530228
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(nnc(s1)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1nnc(s1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C15H25N3O2S/c1-11-9-18(10-14-17-16-12(2)21-14)6-5-15(11,19)13-3-7-20-8-4-13/h11,13,19H,3-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: WDTDYHQWNMMNDS-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4715425
• LogD (pH = 7.4): -0.114032455
• Log P: 0.02885856
• 摩尔折射率: 85.0234 cm^3
• 极化性: 32.514236 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.78
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3