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

• ChemBase编号: 447169
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCc1ncccc1C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCc1ncccc1C
• InChI: InChI=1S/C23H33N3O3/c1-18-6-5-10-25-21(18)9-11-24-15-19-7-8-22(28-2)23(14-19)29-17-20(27)16-26-12-3-4-13-26/h5-8,10,14,20,24,27H,3-4,9,11-13,15-17H2,1-2H3
• InChIKey: QUWBIBSZKFKYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078957
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9384322
• LogD (pH = 7.4): -1.0224234
• Log P: 2.3490658
• 摩尔折射率: 115.4291 cm^3
• 极化性: 45.264126 Å^3
• 极化表面积: 66.85 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: 2
• Log P: 2.13
• LOG S: -2.94
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10