1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-cyclopentylethan-1-one

• ChemBase编号: 329332
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H31N3O/c1-2-3-11-22-14-10-20-19(22)17-8-12-21(13-9-17)18(23)15-16-6-4-5-7-16/h10,14,16-17H,2-9,11-13,15H2,1H3
• InChIKey: PMUJIGOIMPZMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-cyclopentylethanone
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-(cyclopentylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.415037
• LogD (pH = 7.4): 3.0658114
• Log P: 3.0964708
• 摩尔折射率: 93.3976 cm^3
• 极化性: 36.27541 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6