1-[4-(benzyloxy)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 326312
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCCn1ccnc1C
• InChI: InChI=1S/C20H27N3O2/c1-17-21-11-15-22(17)12-5-8-20(24)23-13-9-19(10-14-23)25-16-18-6-3-2-4-7-18/h2-4,6-7,11,15,19H,5,8-10,12-14,16H2,1H3
• InChIKey: OLFTXMTVXBSCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 4-(benzyloxy)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51833284
• LogD (pH = 7.4): 1.2861757
• Log P: 1.5312426
• 摩尔折射率: 98.5929 cm^3
• 极化性: 38.082355 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7