2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 602653
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-15-11-18(12-16(2)23(15)28-3)22(27)17-7-6-10-26(13-17)14-21-24-19-8-4-5-9-20(19)25-21/h4-5,8-9,11-12,17H,6-7,10,13-14H2,1-3H3,(H,24,25)
• InChIKey: UYJWIHWRJYYJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: [1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 11.48043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7799687
• LogD (pH = 7.4): 4.0222445
• Log P: 4.126496
• 摩尔折射率: 111.4288 cm^3
• 极化性: 44.053646 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4