1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 404866
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H36N6O/c1-3-23-27-18(2)22(28-23)17-29-12-9-21(10-13-29)30-14-7-19(8-15-30)24(31)26-16-20-6-4-5-11-25-20/h4-6,11,19,21H,3,7-10,12-17H2,1-2H3,(H,26,31)(H,27,28)
• InChIKey: BTPMDGNLWZRHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1921344
• LogD (pH = 7.4): -1.8500026
• Log P: 0.77606726
• 摩尔折射率: 123.5775 cm^3
• 极化性: 47.94924 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.32
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6