1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methyl-2-phenylbutan-1-one

• ChemBase编号: 373471
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)C(c1ccccc1)C(C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C(c1ccccc1)C(C)C
• InChI: InChI=1S/C21H29N3O/c1-4-23-15-12-22-20(23)18-10-13-24(14-11-18)21(25)19(16(2)3)17-8-6-5-7-9-17/h5-9,12,15-16,18-19H,4,10-11,13-14H2,1-3H3
• InChIKey: OGKHIPLCPHYDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methyl-2-phenylbutan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-methyl-2-phenylbutan-1-one
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(3-methyl-2-phenylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.698252
• LogD (pH = 7.4): 3.3499577
• Log P: 3.3807585
• 摩尔折射率: 101.5423 cm^3
• 极化性: 39.23917 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: 3.34
• LOG S: -4.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5