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

• ChemBase编号: 317762
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C24H35N3O3/c1-4-19-7-9-21(25-14-19)16-26(2)15-20-8-10-23(29-3)13-24(20)30-18-22(28)17-27-11-5-6-12-27/h7-10,13-14,22,28H,4-6,11-12,15-18H2,1-3H3
• InChIKey: ALLRAZNMFPGXIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.216816
• LogD (pH = 7.4): 1.38651
• Log P: 2.9396698
• 摩尔折射率: 120.6254 cm^3
• 极化性: 47.180046 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.52
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9