3-(3-methyl-3-phenylpiperidin-1-yl)propanoic acid

• ChemBase编号: 717517
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: C1(CN(CCC(=O)O)CCC1)(c1ccccc1)C
• Canonical SMILES: OC(=O)CCN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-15(13-6-3-2-4-7-13)9-5-10-16(12-15)11-8-14(17)18/h2-4,6-7H,5,8-12H2,1H3,(H,17,18)
• InChIKey: KZCLUUSSKWSIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-3-phenylpiperidin-1-yl)propanoic acid
• IUPAC传统名: 3-(3-methyl-3-phenylpiperidin-1-yl)propanoic acid
• 别名: 3-(3-methyl-3-phenylpiperidin-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8993475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10559942
• LogD (pH = 7.4): -0.09904141
• Log P: -0.09784357
• 摩尔折射率: 71.8788 cm^3
• 极化性: 28.131054 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4