1-(cyclopropylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 562784
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC2CC2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)CC1CC1)C(=O)O
• InChI: InChI=1S/C17H23NO4/c1-21-14-4-2-3-5-15(14)22-17(16(19)20)8-10-18(11-9-17)12-13-6-7-13/h2-5,13H,6-12H2,1H3,(H,19,20)
• InChIKey: PQCCALQLDIWMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-4-(2-methoxyphenoxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2668035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56120133
• LogD (pH = 7.4): -0.56424934
• Log P: -0.5599085
• 摩尔折射率: 82.5019 cm^3
• 极化性: 32.53089 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.8
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6