1-(1-ethylpiperidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 508460
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-3-21-12-8-16(9-13-21)22-14-10-20(11-15-22,19(23)24)26-18-7-5-4-6-17(18)25-2/h4-7,16H,3,8-15H2,1-2H3,(H,23,24)
• InChIKey: ZTKBGKXBZXJLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1'-ethyl-4-(2-methoxyphenoxy)-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1685765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7446601
• LogD (pH = 7.4): -1.2056345
• Log P: -1.0203644
• 摩尔折射率: 100.7596 cm^3
• 极化性: 39.574467 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.41
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6