2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 858567
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C2CN(C(=O)c3c(C#N)cccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H22N4O2/c1-25-12-11-22-10-8-21-18(22)16-6-4-9-23(14-16)19(24)17-7-3-2-5-15(17)13-20/h2-3,5,7-8,10,16H,4,6,9,11-12,14H2,1H3
• InChIKey: RVXXUQREVXHKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• 别名: 2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0756369
• LogD (pH = 7.4): 1.7064186
• Log P: 1.7342393
• 摩尔折射率: 95.6293 cm^3
• 极化性: 36.02268 Å^3
• 极化表面积: 71.15 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: 0
• Log P: -0.16
• LOG S: -3.11
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 5