4-(2-methoxyphenoxy)-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 531330
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC2CNCCC2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)CC1CCCNC1)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-6-2-3-7-17(16)25-19(18(22)23)8-11-21(12-9-19)14-15-5-4-10-20-13-15/h2-3,6-7,15,20H,4-5,8-14H2,1H3,(H,22,23)
• InChIKey: TYFPXZPXECVSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(3-piperidinylmethyl)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2100546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4227502
• LogD (pH = 7.4): -1.6611255
• Log P: -1.0190256
• 摩尔折射率: 95.4355 cm^3
• 极化性: 37.73552 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.23
• LOG S: -5.71
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6