1-(2-cyclopentyl-2-phenylacetyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 504699
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C19H25NO4/c21-17(20-12-10-19(24,11-13-20)18(22)23)16(15-8-4-5-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-16,24H,4-5,8-13H2,(H,22,23)
• InChIKey: YCCVQUVETPRHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentyl-2-phenylacetyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-cyclopentyl-2-phenylacetyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[cyclopentyl(phenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7200818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19613072
• LogD (pH = 7.4): -1.3217103
• Log P: 1.9755791
• 摩尔折射率: 89.9538 cm^3
• 极化性: 35.16395 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.33
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4