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

• ChemBase编号: 392288
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(CC(=O)O)c2c(CC1)cccc2)C(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)22-10-7-16(8-11-22)13-20(24)23-12-9-17-5-3-4-6-18(17)19(23)14-21(25)26/h3-6,15-16,19H,7-14H2,1-2H3,(H,25,26)
• InChIKey: ULCLNYOUWJIWSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2130647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34243733
• LogD (pH = 7.4): -0.3287749
• Log P: -0.32657483
• 摩尔折射率: 102.1045 cm^3
• 极化性: 39.733276 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: 2.91
• LOG S: -4.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5