4-(2-methyl-1H-imidazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)butanamide

• ChemBase编号: 818926
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(c(ncc1)C)CCCC(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCCn1ccnc1C)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-19-23-13-18-25(19)14-6-9-22(27)26(21-11-15-24(2)16-12-21)17-10-20-7-4-3-5-8-20/h3-5,7-8,13,18,21H,6,9-12,14-17H2,1-2H3
• InChIKey: TVZDAQBRIQBXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)butanamide
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)butanamide
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9727
• LogD (pH = 7.4): 0.5521475
• Log P: 1.8855238
• 摩尔折射率: 110.3235 cm^3
• 极化性: 42.613888 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8