3-(4-chloro-2-methylbenzoyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 645628
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: n1(c(CN2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C21H28ClN3O/c1-15(2)11-25-14-23-10-19(25)13-24-8-4-5-17(12-24)21(26)20-7-6-18(22)9-16(20)3/h6-7,9-10,14-15,17H,4-5,8,11-13H2,1-3H3
• InChIKey: LNGPNJMHEPYWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.556213
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.62741
• LogD (pH = 7.4): 4.0200653
• Log P: 4.2848763
• 摩尔折射率: 107.9649 cm^3
• 极化性: 41.389805 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6