3-cyano-N-({1-[(dimethylcarbamoyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide

• ChemBase编号: 820739
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(CN1CC=C(CNC(=O)c2cc(C#N)ccc2)CC1)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC1=CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C18H22N4O2/c1-21(2)17(23)13-22-8-6-14(7-9-22)12-20-18(24)16-5-3-4-15(10-16)11-19/h3-6,10H,7-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: WVBKYTZEIPXADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-({1-[(dimethylcarbamoyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide
• IUPAC传统名: 3-cyano-N-({1-[(dimethylcarbamoyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)benzamide
• 别名: 3-cyano-N-({1-[2-(dimethylamino)-2-oxoethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.454153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4096175
• LogD (pH = 7.4): 0.10650533
• Log P: 0.33773977
• 摩尔折射率: 94.343 cm^3
• 极化性: 35.173565 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 5