1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 503018
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC1CCN(CC1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC1CCN(CC1)C
• InChI: InChI=1S/C26H39N3O3/c1-28-13-11-21(12-14-28)16-27-17-23-9-10-25(31-3)26(15-23)32-20-24(30)19-29(2)18-22-7-5-4-6-8-22/h4-10,15,21,24,27,30H,11-14,16-20H2,1-3H3
• InChIKey: SLQCCWKGONKYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[(1-methyl-4-piperidinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.656219
• LogD (pH = 7.4): -2.7208576
• Log P: 2.8164418
• 摩尔折射率: 131.0957 cm^3
• 极化性: 51.540802 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 2.81
• LOG S: -2.23
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11