1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 538305
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC2CN(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC(C1)CN1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H32N2O4/c1-3-22-12-6-7-17(15-22)16-23-13-10-21(11-14-23,20(24)25)27-19-9-5-4-8-18(19)26-2/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,24,25)
• InChIKey: FHJJLUKHUOPFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1339192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6319742
• LogD (pH = 7.4): -0.9268897
• Log P: -0.50718665
• 摩尔折射率: 105.4788 cm^3
• 极化性: 41.414047 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: 3.16
• LOG S: -6.71
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7