4-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 770929
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(CN(C2CCN(c3c(OC)cccc3)CC2)CCN1C)C(=O)O
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3/c1-19-11-12-21(13-16(19)18(22)23)14-7-9-20(10-8-14)15-5-3-4-6-17(15)24-2/h3-6,14,16H,7-13H2,1-2H3,(H,22,23)
• InChIKey: QJKFTMITRFWJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.33966553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2545979
• LogD (pH = 7.4): -1.2473974
• Log P: -1.2436737
• 摩尔折射率: 94.2809 cm^3
• 极化性: 36.354267 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.68
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4