4,6-dimethyl-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-2H-pyran-2-one

• ChemBase编号: 350163
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-16-14-20(25)27-17(2)21(16)22(26)24-12-7-10-19(15-24)23(3)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3
• InChIKey: SJLJARACZXWODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-2H-pyran-2-one
• IUPAC传统名: 4,6-dimethyl-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyran-2-one
• 别名: 4,6-dimethyl-5-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42422208
• LogD (pH = 7.4): 1.1804043
• Log P: 2.7642632
• 摩尔折射率: 108.4093 cm^3
• 极化性: 41.27609 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.99
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5