1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-(2-phenylethyl)piperidine

• ChemBase编号: 362095
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(c1oc(cc1)Cn1cncc1)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C22H25N3O2/c26-22(21-12-11-20(27-21)16-24-15-13-23-17-24)25-14-5-4-8-19(25)10-9-18-6-2-1-3-7-18/h1-3,6-7,11-13,15,17,19H,4-5,8-10,14,16H2
• InChIKey: OAABBISCUPVESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2-(2-phenylethyl)piperidine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9228256
• LogD (pH = 7.4): 3.3874104
• Log P: 3.4490013
• 摩尔折射率: 105.4431 cm^3
• 极化性: 39.956646 Å^3
• 极化表面积: 51.27 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: 3.16
• LOG S: -4.55
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6