4-{[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}benzoic acid

• ChemBase编号: 573527
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(c1ccc(C(=O)O)cc1)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-20(18-6-8-19(9-7-18)21(25)26)22-12-15-23-13-10-17(11-14-23)16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,22,24)(H,25,26)
• InChIKey: DBHIHUIARQSMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}benzoic acid
• IUPAC传统名: 4-{[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}benzoic acid
• 别名: 4-({[2-(4-phenylpiperidin-1-yl)ethyl]amino}carbonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6753623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2661891
• LogD (pH = 7.4): 0.2186842
• Log P: 0.26827163
• 摩尔折射率: 102.094 cm^3
• 极化性: 38.687725 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6