6-methyl-1-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 361555
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H27N3O2/c1-14-6-3-4-10-20(14)16-12-19(13-16)17(22)9-11-21-15(2)7-5-8-18(21)23/h5,7-8,14,16H,3-4,6,9-13H2,1-2H3
• InChIKey: IGTOIAHHKBCWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 6-methyl-1-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5540992
• LogD (pH = 7.4): 0.21568793
• Log P: 0.971844
• 摩尔折射率: 93.4418 cm^3
• 极化性: 35.156563 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.53
• LOG S: -2.82
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4