3-(2-methyl-1H-imidazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]butanamide

• ChemBase编号: 480686
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(ncc1)C)C(CC(=O)NC1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(CC(n1ccnc1C)C)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-15-5-4-6-19(13-15)23-10-7-18(8-11-23)22-20(25)14-16(2)24-12-9-21-17(24)3/h4-6,9,12-13,16,18H,7-8,10-11,14H2,1-3H3,(H,22,25)
• InChIKey: QUMZMFPXNTUGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]butanamide
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]butanamide
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.876338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8864026
• LogD (pH = 7.4): 1.9421983
• Log P: 2.1811688
• 摩尔折射率: 101.2627 cm^3
• 极化性: 38.458954 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.75
• LOG S: -3.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5