4-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

• ChemBase编号: 622235
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: c1(c2c3c(CNCC3)ccc2)cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)c1cccc2c1CCNC2)C
• InChI: InChI=1S/C17H17NO2/c1-11-5-6-12(17(19)20)9-16(11)15-4-2-3-13-10-18-8-7-14(13)15/h2-6,9,18H,7-8,10H2,1H3,(H,19,20)
• InChIKey: VZHQOPWBZCBXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
• IUPAC传统名: 4-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
• 别名: 4-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.193962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9015777
• LogD (pH = 7.4): 0.9151476
• Log P: 0.9169614
• 摩尔折射率: 80.0492 cm^3
• 极化性: 31.637926 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2