4-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 543692
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-22(16-24-13-11-17-4-1-2-5-20(17)14-24)25-12-3-6-21(15-25)18-7-9-19(10-8-18)23(27)28/h1-2,4-5,7-10,21H,3,6,11-16H2,(H,27,28)
• InChIKey: YRXNPNSDTFBMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0365863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46230718
• LogD (pH = 7.4): 0.16266297
• Log P: 0.4566497
• 摩尔折射率: 109.5753 cm^3
• 极化性: 41.854008 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 4.11
• LOG S: -5.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4