1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 438280
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c22-19(23)17-7-4-11-21(15-17)18-9-13-20(14-10-18)12-8-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,22,23)
• InChIKey: PBEHABJADYYKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxylic acid
• 别名: 1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6620805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2233796
• LogD (pH = 7.4): -0.6005823
• Log P: -0.29513314
• 摩尔折射率: 93.0347 cm^3
• 极化性: 36.300316 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5