6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 389109
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(N2CCC(N3Cc4c(CC3)cccc4)CC2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(25)18-6-3-7-19(21-18)22-12-9-17(10-13-22)23-11-8-15-4-1-2-5-16(15)14-23/h1-7,17H,8-14H2,(H,24,25)
• InChIKey: HQJLJVLAIXVFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6666005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56026596
• LogD (pH = 7.4): 0.4942936
• Log P: 0.52428883
• 摩尔折射率: 98.9007 cm^3
• 极化性: 37.21426 Å^3
• 极化表面积: 56.67 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: 2.46
• LOG S: -3.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3