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

• ChemBase编号: 489052
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1ncccc1C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H23N3O2/c1-21-12-15-8-5-4-7-14(15)11-16(21)13-22(2)19(23)17-9-6-10-20-18(17)24-3/h4-10,16H,11-13H2,1-3H3
• InChIKey: CIIFNLYTFMGAKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33909035
• LogD (pH = 7.4): 1.9775615
• Log P: 2.3331254
• 摩尔折射率: 95.1611 cm^3
• 极化性: 36.222385 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.12
• LOG S: -3.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4