4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 758423
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)11-17-12-18(26-22-17)20(25)23-8-5-16(6-9-23)19-21-7-10-24(19)13-15-3-4-15/h7,10,12,14-16H,3-6,8-9,11,13H2,1-2H3
• InChIKey: PZAHGXYCQBDLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3-isobutyl-5-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.717476
• LogD (pH = 7.4): 2.3673112
• Log P: 2.3978288
• 摩尔折射率: 100.6477 cm^3
• 极化性: 37.90082 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6