3-chloro-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 648859
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H24ClN3O2/c1-23(11-9-15-6-3-2-4-7-15)17-8-5-10-24(14-17)20(26)16-12-18(21)19(25)22-13-16/h2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,22,25)
• InChIKey: IELYQJAJXCKOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.9326469
• LogD (pH = 7.4): 0.6715177
• Log P: 1.8013861
• 摩尔折射率: 105.0493 cm^3
• 极化性: 39.878544 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.431332
• 质子受体: 3