N-[(4-fluorophenyl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 497166
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N(Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1Cc2ccccc2CN1C)Cc1ccccn1
• InChI: InChI=1S/C24H24FN3O/c1-27-16-20-7-3-2-6-19(20)14-23(27)24(29)28(17-22-8-4-5-13-26-22)15-18-9-11-21(25)12-10-18/h2-13,23H,14-17H2,1H3
• InChIKey: ZWRYBVJYZGVEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-(4-fluorobenzyl)-2-methyl-N-(2-pyridinylmethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2740493
• LogD (pH = 7.4): 3.6098123
• Log P: 3.7403278
• 摩尔折射率: 112.1183 cm^3
• 极化性: 43.15484 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: 3.09
• LOG S: -3.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5