N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-2-methylbenzamide

• ChemBase编号: 344636
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c(C)cccc1)NCC1=CCCN(C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC=C(C1)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O/c1-17-6-2-3-10-21(17)22(26)24-14-20-9-5-11-25(16-20)15-19-8-4-7-18(12-19)13-23/h2-4,6-10,12H,5,11,14-16H2,1H3,(H,24,26)
• InChIKey: CBHBQGWEZXKHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-2-methylbenzamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-2-methylbenzamide
• 别名: N-{[1-(3-cyanobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.339676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2580006
• LogD (pH = 7.4): 2.9685428
• Log P: 3.4572415
• 摩尔折射率: 106.2966 cm^3
• 极化性: 39.813087 Å^3
• 极化表面积: 56.13 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: 1
• Log P: 2.63
• LOG S: -4.23
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5