1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 748663
• 分子式: C14H26N2O2S
• 平均质量: 286.43344
• 单一同位素质量: 286.17149908
• SMILES: N1(C(=O)CSC)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: CSCC(=O)N1C[C@H](C[C@@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C14H26N2O2S/c1-19-11-14(18)16-8-12(6-13(9-16)10-17)7-15-4-2-3-5-15/h12-13,17H,2-11H2,1H3/t12-,13+/m1/s1
• InChIKey: YOESVOWNRMEDFJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: [(3S*,5R*)-1-[(methylthio)acetyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4612021
• LogD (pH = 7.4): -2.2126966
• Log P: -0.06474956
• 摩尔折射率: 80.7523 cm^3
• 极化性: 31.478765 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5