N-(2-ethylphenyl)-3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 819683
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)Nc2c(CC)cccc2)CCC1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H27N5O/c1-2-18-8-3-4-11-21(18)26-23(29)28-14-7-9-19(16-28)22-25-13-15-27(22)17-20-10-5-6-12-24-20/h3-6,8,10-13,15,19H,2,7,9,14,16-17H2,1H3,(H,26,29)
• InChIKey: NUGMZAFCFTZBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-ethylphenyl)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(2-ethylphenyl)-3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.532588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7847564
• LogD (pH = 7.4): 3.4975693
• Log P: 3.524906
• 摩尔折射率: 114.9012 cm^3
• 极化性: 43.45134 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.37
• LOG S: -2.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5