N,N-dimethyl-4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}aniline

• ChemBase编号: 693888
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H28N4O/c1-16-21-12-15-23(16)14-11-19-6-4-5-13-24(19)20(25)17-7-9-18(10-8-17)22(2)3/h7-10,12,15,19H,4-6,11,13-14H2,1-3H3
• InChIKey: HGUNMVVCAZVKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-4-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3625396
• LogD (pH = 7.4): 2.1343725
• Log P: 2.3793666
• 摩尔折射率: 102.4172 cm^3
• 极化性: 38.314846 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5