1-(oxolan-3-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 743977
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(C(=O)O)(CCN(CC2COCC2)CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)CC1COCC1
• InChI: InChI=1S/C20H29NO3/c22-19(23)20(9-4-7-17-5-2-1-3-6-17)10-12-21(13-11-20)15-18-8-14-24-16-18/h1-3,5-6,18H,4,7-16H2,(H,22,23)
• InChIKey: RECWJSFBZHOVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 4-(3-phenylpropyl)-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.226322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5564617
• LogD (pH = 7.4): 0.57431453
• Log P: 0.57427573
• 摩尔折射率: 95.3627 cm^3
• 极化性: 37.304287 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7