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

• ChemBase编号: 505565
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H22N2O4/c24-20(15-5-7-18(8-6-15)22-9-11-27-12-10-22)23-14-17-4-2-1-3-16(17)13-19(23)21(25)26/h1-8,19H,9-14H2,(H,25,26)
• InChIKey: ZMJXZHUJTBPFLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5862505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7061887
• LogD (pH = 7.4): -0.73280185
• Log P: 2.615083
• 摩尔折射率: 102.185 cm^3
• 极化性: 38.38145 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3