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

• ChemBase编号: 779617
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(CC(=O)O)c2c(CC1)cccc2)C(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1CC(=O)O)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-2-21-10-7-15(8-11-21)13-19(23)22-12-9-16-5-3-4-6-17(16)18(22)14-20(24)25/h3-6,15,18H,2,7-14H2,1H3,(H,24,25)
• InChIKey: GEFGBVVKSBFXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1-ethylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid
• IUPAC传统名: {2-[2-(1-ethylpiperidin-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl}acetic acid
• 别名: {2-[(1-ethyl-4-piperidinyl)acetyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.213062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75746906
• LogD (pH = 7.4): -0.74756116
• Log P: -0.74308175
• 摩尔折射率: 97.6857 cm^3
• 极化性: 37.892746 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5