1-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 759424
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-15(2)19-10-9-18(21(25)23(19)4)22(26)24-13-11-17(12-14-24)27-20-8-6-5-7-16(20)3/h5-10,15,17H,11-14H2,1-4H3
• InChIKey: KDWGHFNWCAZXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-{[4-(2-methylphenoxy)-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): 2.7233906
• LogD (pH = 7.4): 2.723391
• Log P: 2.723391
• 摩尔折射率: 108.472 cm^3
• 极化性: 40.86991 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: 2.99
• LOG S: -4.44
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4