3-[4-(benzyloxy)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 571353
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-13-16(2)22(3)20(24)19(15)21(25)23-11-9-18(10-12-23)26-14-17-7-5-4-6-8-17/h4-8,13,18H,9-12,14H2,1-3H3
• InChIKey: LOMCRSDWIITIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5992829
• LogD (pH = 7.4): 1.5992838
• Log P: 1.5992838
• 摩尔折射率: 103.8211 cm^3
• 极化性: 39.11541 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.74
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4