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

• ChemBase编号: 500202
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(CCC(NCc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1)C
• Canonical SMILES: COc1cc(CNC2CCN(CC2)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C21H37N3O3/c1-16(2)24(4)14-19(25)15-27-20-7-6-17(12-21(20)26-5)13-22-18-8-10-23(3)11-9-18/h6-7,12,16,18-19,22,25H,8-11,13-15H2,1-5H3
• InChIKey: ZWWQDKCBXQCAPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.037287
• LogD (pH = 7.4): -3.1712778
• Log P: 1.4047508
• 摩尔折射率: 110.8325 cm^3
• 极化性: 43.77483 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 1.17
• LOG S: -1.0
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8