3-(2-methyl-1H-imidazol-1-yl)-1-[3-(3-phenylpropanoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 317046
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCn1ccnc1C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17-22-12-15-23(17)14-11-21(26)24-13-5-8-19(16-24)20(25)10-9-18-6-3-2-4-7-18/h2-4,6-7,12,15,19H,5,8-11,13-14,16H2,1H3
• InChIKey: UEFOFQRBKRZPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[3-(3-phenylpropanoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[3-(3-phenylpropanoyl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.653776
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3820043
• LogD (pH = 7.4): 2.15076
• Log P: 2.3944743
• 摩尔折射率: 101.8517 cm^3
• 极化性: 39.30835 Å^3
• 极化表面积: 55.2 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: 1.68
• LOG S: -3.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7