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

• ChemBase编号: 373255
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)CSc2ncccn2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CSc1ncccn1
• InChI: InChI=1S/C16H24N4O2S/c21-14(11-23-15-17-6-4-7-18-15)20-10-3-5-16(22,13-20)12-19-8-1-2-9-19/h4,6-7,22H,1-3,5,8-13H2
• InChIKey: GKMUIPXJTUXCQD-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-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 1-[(pyrimidin-2-ylthio)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.047175
• LogD (pH = 7.4): -1.6367575
• Log P: 0.2874708
• 摩尔折射率: 92.2282 cm^3
• 极化性: 35.629414 Å^3
• 极化表面积: 69.56 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: 1.17
• LOG S: -2.65
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5