4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 865118
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)CC1CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-24-13-16-4-5-17(25-16)19(23)21-9-6-15(7-10-21)18-20-8-11-22(18)12-14-2-3-14/h4-5,8,11,14-15H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: HHXHIIQWSIUMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[5-(methoxymethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7254609
• LogD (pH = 7.4): 1.3752955
• Log P: 1.405813
• 摩尔折射率: 94.7957 cm^3
• 极化性: 35.87519 Å^3
• 极化表面积: 60.5 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: 1.19
• LOG S: -2.72
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6