3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 364451
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C)C
• InChI: InChI=1S/C22H39N5O/c1-5-21-23-17(2)20(24-21)16-27-12-6-7-18(15-27)8-9-22(28)26(4)19-10-13-25(3)14-11-19/h18-19H,5-16H2,1-4H3,(H,23,24)
• InChIKey: FSBKWQBSAQYLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.463443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.91859
• LogD (pH = 7.4): -0.9931576
• Log P: 1.1225946
• 摩尔折射率: 115.6398 cm^3
• 极化性: 44.781155 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.92
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6