4-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carboxylic acid

• ChemBase编号: 373370
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(C1(CCN(Cc2c(OCCN3CCOCC3)cccc2)CC1)C)O
• Canonical SMILES: OC(=O)C1(C)CCN(CC1)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-20(19(23)24)6-8-22(9-7-20)16-17-4-2-3-5-18(17)26-15-12-21-10-13-25-14-11-21/h2-5H,6-16H2,1H3,(H,23,24)
• InChIKey: XOKHVWWHOAVAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carboxylic acid
• 别名: 4-methyl-1-[2-(2-morpholin-4-ylethoxy)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5875797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6270688
• LogD (pH = 7.4): -0.6100976
• Log P: -0.60324425
• 摩尔折射率: 101.0404 cm^3
• 极化性: 39.585533 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.24
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7