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

• ChemBase编号: 681836
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: c1(c(c(OCC)ccc1)O)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCOc1cccc(c1O)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C25H35FN2O2/c1-3-27(19-22-10-6-12-24(25(22)29)30-4-2)17-21-9-7-14-28(18-21)15-13-20-8-5-11-23(26)16-20/h5-6,8,10-12,16,21,29H,3-4,7,9,13-15,17-19H2,1-2H3
• InChIKey: FLYMTCVMSKZLGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.418369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50690734
• LogD (pH = 7.4): 2.3007886
• Log P: 3.5713964
• 摩尔折射率: 122.2963 cm^3
• 极化性: 47.040096 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -3.85
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7