methyl 2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)(methyl)amino]acetate

• ChemBase编号: 606973
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(CN(CC(=O)OC)C)c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: COC(=O)CN(Cc1ccccc1OCC(CN1CCCCC1)O)C
• InChI: InChI=1S/C19H30N2O4/c1-20(14-19(23)24-2)12-16-8-4-5-9-18(16)25-15-17(22)13-21-10-6-3-7-11-21/h4-5,8-9,17,22H,3,6-7,10-15H2,1-2H3
• InChIKey: LFGRBAPVVONWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)(methyl)amino]acetate
• IUPAC传统名: methyl 2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)(methyl)amino]acetate
• 别名: methyl N-{2-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8427316
• LogD (pH = 7.4): 0.1996189
• Log P: 1.6195244
• 摩尔折射率: 98.0412 cm^3
• 极化性: 38.6514 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 2.43
• LOG S: -1.45
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9