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

• ChemBase编号: 860075
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(ncccc1C)CN(Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1ncccc1C)C)O)CC
• InChI: InChI=1S/C23H35N3O3/c1-6-26(7-2)15-20(27)17-29-22-11-10-19(13-23(22)28-5)14-25(4)16-21-18(3)9-8-12-24-21/h8-13,20,27H,6-7,14-17H2,1-5H3
• InChIKey: AKSUBBAWJUBLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0709255
• LogD (pH = 7.4): 0.78727293
• Log P: 2.8029196
• 摩尔折射率: 117.9806 cm^3
• 极化性: 46.070816 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.97
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8