1-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 757043
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2nc(COC)ccc2)CC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-27-13-14-5-4-7-17(21-14)19(25)23-11-9-15(10-12-23)24-18-8-3-2-6-16(18)22-20(24)26/h2-8,15H,9-13H2,1H3,(H,22,26)
• InChIKey: PXGFMYPHLAVOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-(1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4237094
• LogD (pH = 7.4): 1.4237089
• Log P: 1.4237102
• 摩尔折射率: 102.0195 cm^3
• 极化性: 38.165474 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.23
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4