1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one

• ChemBase编号: 433610
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C2CN(C(=O)CCCCc3ccccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-2-23-16-14-22-21(23)19-12-8-15-24(17-19)20(25)13-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14,16,19H,2,6-8,11-13,15,17H2,1H3
• InChIKey: UCXDBPJPDMIGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(5-phenylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.926977
• LogD (pH = 7.4): 3.5667465
• Log P: 3.595798
• 摩尔折射率: 101.4672 cm^3
• 极化性: 39.164032 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7