4-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-oxobutanamide

• ChemBase编号: 504511
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(CN(C(=O)CCC(=O)c2ccc(cc2)F)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN2O2/c1-24-14-18-6-4-3-5-17(18)13-20(24)15-25(2)22(27)12-11-21(26)16-7-9-19(23)10-8-16/h3-10,20H,11-15H2,1-2H3
• InChIKey: RQXROLDILOZCFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.023636
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3173246
• LogD (pH = 7.4): 2.7838895
• Log P: 2.9816408
• 摩尔折射率: 104.7976 cm^3
• 极化性: 40.040184 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.35