1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 502391
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C2CN(Cc3cc4c(OC(C4)(C)C)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H27N3O/c1-20(2)12-17-11-15(6-7-18(17)24-20)13-23-9-4-5-16(14-23)19-21-8-10-22(19)3/h6-8,10-11,16H,4-5,9,12-14H2,1-3H3
• InChIKey: QEWOFKPRIGHRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4595087
• LogD (pH = 7.4): 1.5504707
• Log P: 3.147892
• 摩尔折射率: 97.3649 cm^3
• 极化性: 37.504204 Å^3
• 极化表面积: 30.29 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: 2.95
• LOG S: -3.08
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3