1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 655154
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CSc1ccncc1
• InChI: InChI=1S/C18H26N2O3S/c1-14-12-20(17(21)13-24-16-2-7-19-8-3-16)9-6-18(14,22)15-4-10-23-11-5-15/h2-3,7-8,14-15,22H,4-6,9-13H2,1H3/t14-,18+/m1/s1
• InChIKey: KMYSSSYMOPJHBT-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (3R*,4R*)-3-methyl-1-[(pyridin-4-ylthio)acetyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2318499
• LogD (pH = 7.4): 0.33229926
• Log P: 0.33378816
• 摩尔折射率: 95.8316 cm^3
• 极化性: 37.4894 Å^3
• 极化表面积: 62.66 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: 0.84
• LOG S: -2.47
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4