2-ethoxy-6-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 777600
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N2O2/c1-2-22-17-9-5-7-15(18(17)21)13-19-10-6-8-16(14-19)20-11-3-4-12-20/h5,7,9,16,21H,2-4,6,8,10-14H2,1H3
• InChIKey: NMKSRVNRTSGWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.794525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2527558
• LogD (pH = 7.4): 0.32021946
• Log P: 1.5547706
• 摩尔折射率: 90.5647 cm^3
• 极化性: 35.30641 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: 2.87
• LOG S: -1.86
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3