4-(1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one

• ChemBase编号: 378826
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CCCn2cncc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCCn1cncc1
• InChI: InChI=1S/C19H25N3O/c1-19(17-7-3-2-4-8-17)10-6-13-22(15-19)18(23)9-5-12-21-14-11-20-16-21/h2-4,7-8,11,14,16H,5-6,9-10,12-13,15H2,1H3
• InChIKey: VZYMWFWMOVGCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one
• 别名: 1-[4-(1H-imidazol-1-yl)butanoyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9167978
• LogD (pH = 7.4): 2.380964
• Log P: 2.4496624
• 摩尔折射率: 92.1708 cm^3
• 极化性: 35.634605 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: 2.93
• LOG S: -4.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5