6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 604846
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCCC1)CCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C25H32N2O3/c1-19-17-23(28)24(25(29)26-14-6-3-7-15-26)22(13-12-20-9-4-2-5-10-20)27(19)18-21-11-8-16-30-21/h2,4-5,9-10,17,21H,3,6-8,11-16,18H2,1H3
• InChIKey: FCRPLOXQHJQNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-3-(1-piperidinylcarbonyl)-1-(tetrahydro-2-furanylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6584466
• LogD (pH = 7.4): 3.6584477
• Log P: 3.6584477
• 摩尔折射率: 121.8559 cm^3
• 极化性: 45.68153 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.67
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6