1-[2-hydroxy-3-(4-methoxy-2-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 514439
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC(=C)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(CC(=C)C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O4/c1-16(2)12-22(3)13-17-11-20(26-4)5-6-21(17)27-15-19(25)14-23-9-7-18(24)8-10-23/h5-6,11,18-19,24-25H,1,7-10,12-15H2,2-4H3
• InChIKey: XDSJSKYSXHRABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6631866
• LogD (pH = 7.4): -0.16863069
• Log P: 1.2802804
• 摩尔折射率: 108.6777 cm^3
• 极化性: 42.62032 Å^3
• 极化表面积: 65.4 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: 1.55
• LOG S: -0.85
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9