N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 431734
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(CN(C(=O)CCc2cnccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)CCc1cccnc1)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H25N3O/c1-22-14-18-8-4-3-7-17(18)12-19(22)15-23(2)20(24)10-9-16-6-5-11-21-13-16/h3-8,11,13,19H,9-10,12,14-15H2,1-2H3
• InChIKey: ADHGMRPHUKWFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.103537284
• LogD (pH = 7.4): 1.7299936
• Log P: 2.321073
• 摩尔折射率: 97.0368 cm^3
• 极化性: 37.614548 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5