4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidine

• ChemBase编号: 656285
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: C1(=C(C1C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C24H29N3O/c1-17-21(19-8-3-2-4-9-19)22(17)24(28)26-13-10-20(11-14-26)23-25-12-15-27(23)16-18-6-5-7-18/h2-4,8-9,12,15,18,20,22H,5-7,10-11,13-14,16H2,1H3
• InChIKey: OQEAVNBHQMHDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2-methyl-3-phenylcycloprop-2-en-1-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.636965
• LogD (pH = 7.4): 3.2867997
• Log P: 3.317317
• 摩尔折射率: 112.0655 cm^3
• 极化性: 43.140892 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.11
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5