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

• ChemBase编号: 853046
• 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(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-22(16-24-12-10-17-5-1-2-6-20(17)14-24)25-11-4-9-21(15-25)18-7-3-8-19(13-18)23(27)28/h1-3,5-8,13,21H,4,9-12,14-16H2,(H,27,28)
• InChIKey: IRDYJUBZGUCWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.45722505
• LogD (pH = 7.4): 0.15566315
• Log P: 0.45112595
• 摩尔折射率: 109.5753 cm^3
• 极化性: 41.854046 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
• Acid pKa: 4.0219083
• 质子受体: 4