1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 667564
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)CSc2ccncc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CSc1ccncc1
• InChI: InChI=1S/C17H25N3O2S/c21-16(12-23-15-4-7-18-8-5-15)20-11-3-6-17(22,14-20)13-19-9-1-2-10-19/h4-5,7-8,22H,1-3,6,9-14H2
• InChIKey: VPKAAZOYKASAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 1-[(pyridin-4-ylthio)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1219969
• LogD (pH = 7.4): -1.6111937
• Log P: 0.31452268
• 摩尔折射率: 93.461 cm^3
• 极化性: 36.473774 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.45
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5