1-{3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 438071
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C17H27N3O2/c1-14-6-4-8-17(22)20(14)13-10-16(21)19-11-5-7-15(9-12-19)18(2)3/h4,6,8,15H,5,7,9-13H2,1-3H3
• InChIKey: BHHVIEGDTNWHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[4-(dimethylamino)-1-azepanyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0945873
• LogD (pH = 7.4): -2.0226939
• Log P: 0.34218505
• 摩尔折射率: 91.2564 cm^3
• 极化性: 34.042953 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: 0.82
• LOG S: -2.13
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4