1-{5-methoxy-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 410547
• 分子式: C23H29F3N2O3
• 平均质量: 438.4831696
• 单一同位素质量: 438.21302746
• SMILES: C(c1cc(CNCc2c(cc(cc2)OC)OCC(CN2CCCC2)O)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F3N2O3/c1-30-21-8-7-18(14-27-13-17-5-4-6-19(11-17)23(24,25)26)22(12-21)31-16-20(29)15-28-9-2-3-10-28/h4-8,11-12,20,27,29H,2-3,9-10,13-16H2,1H3
• InChIKey: VQOJPRROGIUVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-methoxy-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[3-(trifluoromethyl)benzyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1882443
• LogD (pH = 7.4): 1.1704037
• Log P: 3.6126807
• 摩尔折射率: 114.3413 cm^3
• 极化性: 43.611347 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: 3.48
• LOG S: -3.79
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9