3-hydroxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 466791
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1ncccc1O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ncccc1O)C
• InChI: InChI=1S/C18H21N3O2/c1-20-11-14-7-4-3-6-13(14)10-15(20)12-21(2)18(23)17-16(22)8-5-9-19-17/h3-9,15,22H,10-12H2,1-2H3
• InChIKey: ULYIKXIKKFCHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.146916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7177545
• LogD (pH = 7.4): 2.0886765
• Log P: 1.9828509
• 摩尔折射率: 89.9933 cm^3
• 极化性: 34.310196 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: 2.1
• LOG S: -3.26
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3