1-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 472638
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccc(cc1OCC(CN1CCCC1)O)OC)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O3/c1-3-25(15-19-8-10-24-11-9-19)16-20-6-7-22(28-2)14-23(20)29-18-21(27)17-26-12-4-5-13-26/h6-11,14,21,27H,3-5,12-13,15-18H2,1-2H3
• InChIKey: XTMSGWUHJRZTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-{[ethyl(4-pyridinylmethyl)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): -2.996727
• LogD (pH = 7.4): 0.32436612
• Log P: 2.2570157
• 摩尔折射率: 116.254 cm^3
• 极化性: 45.41397 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: 2.7
• LOG S: -1.1
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9