N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 454510
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)CCCc1nccn1C
• InChI: InChI=1S/C20H28N4O/c1-23-14-12-22-19(23)6-4-13-24(2)20(25)17-9-7-16(8-10-17)18-5-3-11-21-15-18/h7-10,12,14,18,21H,3-6,11,13,15H2,1-2H3
• InChIKey: WBEIMDRLZQNGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.069119
• LogD (pH = 7.4): -0.6620646
• Log P: 1.8827764
• 摩尔折射率: 101.5193 cm^3
• 极化性: 38.621555 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6