1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 468268
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)CCCc2sccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CCCc1cccs1
• InChI: InChI=1S/C18H28N2O2S/c21-17(8-3-6-16-7-4-13-23-16)20-12-5-9-18(22,15-20)14-19-10-1-2-11-19/h4,7,13,22H,1-3,5-6,8-12,14-15H2
• InChIKey: OZFRSEBKVHKKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 3-(pyrrolidin-1-ylmethyl)-1-[4-(2-thienyl)butanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.157486
• LogD (pH = 7.4): 0.25286794
• Log P: 2.1770957
• 摩尔折射率: 94.1803 cm^3
• 极化性: 36.660885 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6