3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-cyclohexylpropanamide

• ChemBase编号: 535236
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(CCC(=O)NC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H36N4O/c27-21(24-20-9-2-1-3-10-20)11-14-25-13-5-8-19(17-25)22-23-12-15-26(22)16-18-6-4-7-18/h12,15,18-20H,1-11,13-14,16-17H2,(H,24,27)
• InChIKey: NHMROIWDHQCEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-cyclohexylpropanamide
• IUPAC传统名: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-N-cyclohexylpropanamide
• 别名: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-cyclohexylpropanamide

理论计算性质

JChem

• Acid pKa: 15.752177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54839635
• LogD (pH = 7.4): 1.4750888
• Log P: 3.0001957
• 摩尔折射率: 108.9826 cm^3
• 极化性: 42.521538 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7