1-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 455708
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CCn1ccccc1=O
• InChI: InChI=1S/C21H24N4O2/c1-15-5-4-6-17-20(15)23-21(22-17)16-8-12-25(13-9-16)19(27)10-14-24-11-3-2-7-18(24)26/h2-7,11,16H,8-10,12-14H2,1H3,(H,22,23)
• InChIKey: BUTIABNNPNGPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4329435
• LogD (pH = 7.4): 1.7811671
• Log P: 1.78839
• 摩尔折射率: 105.5302 cm^3
• 极化性: 40.825188 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4