3-ethyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 589226
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CC(O)(CCC1)CC)OC
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C20H32N2O2/c1-3-20(23)9-6-12-22(16-20)14-17-7-8-19(24-2)18(13-17)15-21-10-4-5-11-21/h7-8,13,23H,3-6,9-12,14-16H2,1-2H3
• InChIKey: TYDBIMKCHZQPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• 别名: 3-ethyl-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.418989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9936016
• LogD (pH = 7.4): 0.39543504
• Log P: 2.682727
• 摩尔折射率: 99.8133 cm^3
• 极化性: 39.00468 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.6
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6