1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 614286
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H27N5O3S/c1-12-17-16(19-18-12)25-11-15(23)21-8-13(6-14(9-21)10-22)7-20-2-4-24-5-3-20/h13-14,22H,2-11H2,1H3,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: JHAUUNXCWSDHMO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: [(3R*,5R*)-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.3472395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1888888
• LogD (pH = 7.4): -0.70314085
• Log P: -0.65336233
• 摩尔折射率: 99.1702 cm^3
• 极化性: 37.682976 Å^3
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.49
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6