2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 739506
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCCCC1)C1CCN(C(c2cc(c(cc2)OC)C)C(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1C)C(N1CCC(CC1)C(=O)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-15-14-17(6-7-18(15)27-2)19(21(25)26)22-12-8-16(9-13-22)20(24)23-10-4-3-5-11-23/h6-7,14,16,19H,3-5,8-13H2,1-2H3,(H,25,26)
• InChIKey: HMPZBHKMRZOGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-3-methylphenyl)[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (4-methoxy-3-methylphenyl)[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3440714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20529647
• LogD (pH = 7.4): -0.21139795
• Log P: -0.20529722
• 摩尔折射率: 104.0745 cm^3
• 极化性: 40.345154 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5