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

• ChemBase编号: 661520
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(=CCCN(C1)Cc1c(C#N)cccc1)C(N(C(=O)C)C)CC
• Canonical SMILES: CCC(N(C(=O)C)C)C1=CCCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C19H25N3O/c1-4-19(21(3)15(2)23)18-10-7-11-22(14-18)13-17-9-6-5-8-16(17)12-20/h5-6,8-10,19H,4,7,11,13-14H2,1-3H3
• InChIKey: HTZJHEIDJCHNDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39295754
• LogD (pH = 7.4): 1.9694118
• Log P: 2.252419
• 摩尔折射率: 94.4244 cm^3
• 极化性: 36.029484 Å^3
• 极化表面积: 47.34 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: 1.79
• LOG S: -3.27
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5