7-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 839014
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CC(Cn2cncc2)CCC1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H23N3O2/c1-15-9-20(24)25-19-10-16(4-5-18(15)19)11-22-7-2-3-17(12-22)13-23-8-6-21-14-23/h4-6,8-10,14,17H,2-3,7,11-13H2,1H3
• InChIKey: MIQXAZLQOAMYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.58

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9182005
• LogD (pH = 7.4): 1.0013125
• Log P: 2.441397
• 摩尔折射率: 98.465 cm^3
• 极化性: 37.551186 Å^3
• 极化表面积: 47.36 Å^2