2-[4-(piperidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 402733
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H24N2O3/c25-21(16-8-10-19(11-9-16)23-12-4-1-5-13-23)24-15-18-7-3-2-6-17(18)14-20(24)22(26)27/h2-3,6-11,20H,1,4-5,12-15H2,(H,26,27)
• InChIKey: CTLLSQNVLRQWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(piperidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[4-(piperidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-(4-piperidin-1-ylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4423904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7678797
• LogD (pH = 7.4): 0.3384989
• Log P: 2.8193483
• 摩尔折射率: 105.2525 cm^3
• 极化性: 39.514324 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3