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

• ChemBase编号: 455869
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC1)CC1CCCC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-23-16-8-4-5-9-17(16)24-19(18(21)22)10-12-20(13-11-19)14-15-6-2-3-7-15/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H,21,22)
• InChIKey: KKQYWOIHYOKZPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3793068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32712808
• LogD (pH = 7.4): 0.32807735
• Log P: 0.32908234
• 摩尔折射率: 91.7039 cm^3
• 极化性: 36.20699 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: 3.82
• LOG S: -6.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6