1-[2-methoxy-4-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 604818
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(COc2c(cc(CN(Cc3cc(ncc3)C)C)cc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C23H33N3O3/c1-18-12-20(8-9-24-18)15-25(2)14-19-6-7-22(23(13-19)28-3)29-17-21(27)16-26-10-4-5-11-26/h6-9,12-13,21,27H,4-5,10-11,14-17H2,1-3H3
• InChIKey: ATMDMPOXEQMGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.535011
• LogD (pH = 7.4): -0.10313882
• Log P: 2.031578
• 摩尔折射率: 116.0969 cm^3
• 极化性: 45.338154 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.31
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10