1-[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 729114
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCc1cc(F)ccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCc1cccc(c1)F
• InChI: InChI=1S/C23H31FN2O3/c1-28-22-8-7-19(15-25-10-9-18-5-4-6-20(24)13-18)14-23(22)29-17-21(27)16-26-11-2-3-12-26/h4-8,13-14,21,25,27H,2-3,9-12,15-17H2,1H3
• InChIKey: FOKOMHFUPXMYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1224685
• LogD (pH = 7.4): -0.39637715
• Log P: 3.1661954
• 摩尔折射率: 113.339 cm^3
• 极化性: 44.047005 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.36
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10