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

• ChemBase编号: 619408
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C24H29N3O2/c1-16-6-7-20-17(2)22(29-21(20)14-16)24(28)26-11-8-19(9-12-26)23-25-10-13-27(23)15-18-4-3-5-18/h6-7,10,13-14,18-19H,3-5,8-9,11-12,15H2,1-2H3
• InChIKey: RVZJKHHPBCZJEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4199724
• LogD (pH = 7.4): 4.069807
• Log P: 4.1003246
• 摩尔折射率: 114.3622 cm^3
• 极化性: 44.361202 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: 3.04
• LOG S: -4.65
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4