1-{2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 646130
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-13-16(23-18(22-13)14-6-3-2-4-7-14)19(26)21-9-11-24-10-5-8-15(12-24)17(20)25/h2-4,6-7,15H,5,8-12H2,1H3,(H2,20,25)(H,21,26)(H,22,23)
• InChIKey: ISJUYMDMEJCCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.621448
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6098692
• LogD (pH = 7.4): 0.16667202
• Log P: 0.8521916
• 摩尔折射率: 110.9364 cm^3
• 极化性: 38.7516 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6