N-ethyl-4-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 316319
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC)C)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)C1CCN(CC1)C(=O)NCC)C
• InChI: InChI=1S/C22H32N4O/c1-4-9-17(3)21-20(18-10-7-6-8-11-18)24-16-26(21)19-12-14-25(15-13-19)22(27)23-5-2/h6-8,10-11,16-17,19H,4-5,9,12-15H2,1-3H3,(H,23,27)
• InChIKey: NOMHYKRGWQNTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[5-(pentan-2-yl)-4-phenylimidazol-1-yl]piperidine-1-carboxamide
• 别名: N-ethyl-4-[5-(1-methylbutyl)-4-phenyl-1H-imidazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4379
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.023769
• LogD (pH = 7.4): 3.5692258
• Log P: 3.5883603
• 摩尔折射率: 110.0653 cm^3
• 极化性: 43.594547 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: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6