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

• ChemBase编号: 844730
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)CCC2N(C)CCCC2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)n1ccnc1C)CCC1CCCCN1C
• InChI: InChI=1S/C20H28N4O/c1-16-21-12-14-24(16)19-8-6-17(7-9-19)15-22-20(25)11-10-18-5-3-4-13-23(18)2/h6-9,12,14,18H,3-5,10-11,13,15H2,1-2H3,(H,22,25)
• InChIKey: VTWFZNJUDQHZLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.859055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2084935
• LogD (pH = 7.4): -0.11336282
• Log P: 2.1313958
• 摩尔折射率: 111.0599 cm^3
• 极化性: 39.61022 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: 2.12
• LOG S: -3.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6