1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 581386
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H25N3O2/c1-4-23-12-9-22-20(23)16-7-10-24(11-8-16)21(25)19-15(3)17-6-5-14(2)13-18(17)26-19/h5-6,9,12-13,16H,4,7-8,10-11H2,1-3H3
• InChIKey: XWOFHHGZFVXWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5494802
• LogD (pH = 7.4): 3.2011855
• Log P: 3.2319865
• 摩尔折射率: 102.5678 cm^3
• 极化性: 39.56279 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3