4-(1H-imidazol-1-ylmethyl)-1-[4-(5-methylfuran-2-yl)benzoyl]piperidine

• ChemBase编号: 413627
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N1CCC(Cn2cncc2)CC1)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H23N3O2/c1-16-2-7-20(26-16)18-3-5-19(6-4-18)21(25)24-11-8-17(9-12-24)14-23-13-10-22-15-23/h2-7,10,13,15,17H,8-9,11-12,14H2,1H3
• InChIKey: SSDQSKPEWFYZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[4-(5-methylfuran-2-yl)benzoyl]piperidine
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[4-(5-methylfuran-2-yl)benzoyl]piperidine
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[4-(5-methyl-2-furyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0213325
• LogD (pH = 7.4): 2.4855375
• Log P: 2.5539608
• 摩尔折射率: 101.7971 cm^3
• 极化性: 39.39144 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.19
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4