2-ethoxy-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 723952
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N2O2/c1-2-22-18-12-15(7-8-17(18)21)13-19-9-5-6-16(14-19)20-10-3-4-11-20/h7-8,12,16,21H,2-6,9-11,13-14H2,1H3
• InChIKey: LHTYVJMJSUNUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-ethoxy-4-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.613399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9186064
• LogD (pH = 7.4): 0.16025898
• Log P: 2.0544164
• 摩尔折射率: 90.5647 cm^3
• 极化性: 35.306175 Å^3
• 极化表面积: 35.94 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: 2.92
• LOG S: -2.04
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3