1,4,6-trimethyl-3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 769158
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c(C)cc(n(c1=O)C)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-17-15-18(2)25(4)22(27)21(17)23(28)26-13-8-11-20(16-26)24(3)14-12-19-9-6-5-7-10-19/h5-7,9-10,15,20H,8,11-14,16H2,1-4H3
• InChIKey: OBXDAYGMLPIULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1,4,6-trimethyl-3-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77751654
• LogD (pH = 7.4): 0.82710946
• Log P: 2.4109678
• 摩尔折射率: 115.3309 cm^3
• 极化性: 43.566414 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.98
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5