1-[2-hydroxy-3-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol

• ChemBase编号: 599656
• 分子式: C19H32N2O5
• 平均质量: 368.46778
• 单一同位素质量: 368.23112213
• SMILES: N1(CC(COc2c(cc(CN(CCO)C)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: OCCN(Cc1ccc(c(c1)OC)OCC(CN1CCC(CC1)O)O)C
• InChI: InChI=1S/C19H32N2O5/c1-20(9-10-22)12-15-3-4-18(19(11-15)25-2)26-14-17(24)13-21-7-5-16(23)6-8-21/h3-4,11,16-17,22-24H,5-10,12-14H2,1-2H3
• InChIKey: KESNNYCRIDFTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033588
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.757143
• LogD (pH = 7.4): -2.2163033
• Log P: -0.3844328
• 摩尔折射率: 101.5253 cm^3
• 极化性: 39.814384 Å^3
• 极化表面积: 85.63 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: 7
• 质子供体: 3
• Log P: 0.57
• LOG S: -1.36
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 10