3,5-difluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 611263
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)ncc(cc1F)F
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H19F2N3O/c1-22-10-13-6-4-3-5-12(13)7-15(22)11-23(2)18(24)17-16(20)8-14(19)9-21-17/h3-6,8-9,15H,7,10-11H2,1-2H3
• InChIKey: RDHRCXQHKVQQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65914285
• LogD (pH = 7.4): 2.2595026
• Log P: 2.5675933
• 摩尔折射率: 88.4452 cm^3
• 极化性: 33.064884 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3