1-{4-[2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 553642
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c(onc3C)C)CC1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc2c(n1C1CCN(CC1)C(=O)Cc1c(C)noc1C)cccc2
• InChI: InChI=1S/C27H30N4O4/c1-17-21(18(2)35-29-17)16-26(32)30-13-11-20(12-14-30)31-23-8-6-5-7-22(23)28-27(31)19-9-10-24(33-3)25(15-19)34-4/h5-10,15,20H,11-14,16H2,1-4H3
• InChIKey: QDNFIGDNBPASEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 2-(3,4-dimethoxyphenyl)-1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8649948
• LogD (pH = 7.4): 2.974516
• Log P: 2.976125
• 摩尔折射率: 143.5206 cm^3
• 极化性: 52.41156 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.58
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4