4,6-dimethyl-3-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 503389
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H30N4O2/c1-14-11-15(2)20-18(24)17(14)19(25)23-9-7-22(8-10-23)13-16-5-4-6-21(3)12-16/h11,16H,4-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: YCUYZRDHEQJFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-({4-[(1-methyl-3-piperidinyl)methyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.045594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2945223
• LogD (pH = 7.4): -2.0349417
• Log P: -0.07927299
• 摩尔折射率: 102.0567 cm^3
• 极化性: 38.524952 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 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: -2.08
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3