1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 412572
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-19(16-6-4-3-5-7-16)9-8-18(23)22(14-19)13-17-12-20-15-21(17)10-11-24-2/h3-7,12,15H,8-11,13-14H2,1-2H3
• InChIKey: NPSVQLGECPSOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1966133
• LogD (pH = 7.4): 1.6368243
• Log P: 1.6681179
• 摩尔折射率: 94.1054 cm^3
• 极化性: 36.237564 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6