N-butyl-N-({1-[(4-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 358652
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C1(=CCCN(C1)Cc1ccc(C#N)cc1)CN(C(=O)C)CCCC
• Canonical SMILES: CCCCN(C(=O)C)CC1=CCCN(C1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C20H27N3O/c1-3-4-12-23(17(2)24)16-20-6-5-11-22(15-20)14-19-9-7-18(13-21)8-10-19/h6-10H,3-5,11-12,14-16H2,1-2H3
• InChIKey: KZPUSQALKRQOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-({1-[(4-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-butyl-N-({1-[(4-cyanophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-butyl-N-{[1-(4-cyanobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34289113
• LogD (pH = 7.4): 2.0776768
• Log P: 2.6372206
• 摩尔折射率: 99.3552 cm^3
• 极化性: 37.87383 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.89
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 7