2-[6-(piperidin-1-yl)pyridin-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase编号: 858441
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(C(=O)O)c2cnc(N3CCCCC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)cccc2)c1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H25N3O2/c25-21(26)20(24-13-10-16-6-2-3-7-18(16)15-24)17-8-9-19(22-14-17)23-11-4-1-5-12-23/h2-3,6-9,14,20H,1,4-5,10-13,15H2,(H,25,26)
• InChIKey: MXSZFHZNPFKUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(piperidin-1-yl)pyridin-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC传统名: 3,4-dihydro-1H-isoquinolin-2-yl[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• 别名: 3,4-dihydroisoquinolin-2(1H)-yl(6-piperidin-1-ylpyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.259674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9220751
• LogD (pH = 7.4): 0.9557153
• Log P: 0.9693239
• 摩尔折射率: 103.08 cm^3
• 极化性: 39.07044 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4