N-ethyl-4-[2-(2-phenyl-1H-imidazol-1-yl)acetamido]piperidine-1-carboxamide

• ChemBase编号: 697101
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-2-20-19(26)23-11-8-16(9-12-23)22-17(25)14-24-13-10-21-18(24)15-6-4-3-5-7-15/h3-7,10,13,16H,2,8-9,11-12,14H2,1H3,(H,20,26)(H,22,25)
• InChIKey: GBDBMGKBFXUCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[2-(2-phenyl-1H-imidazol-1-yl)acetamido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[2-(2-phenylimidazol-1-yl)acetamido]piperidine-1-carboxamide
• 别名: N-ethyl-4-{[(2-phenyl-1H-imidazol-1-yl)acetyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.082232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06380998
• LogD (pH = 7.4): 0.47989157
• Log P: 0.49857783
• 摩尔折射率: 109.8589 cm^3
• 极化性: 38.6465 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.62
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5