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

• ChemBase编号: 681183
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C)O)C
• InChI: InChI=1S/C19H30N2O3/c1-12(2)11-17(22)14-7-9-21(10-8-14)19(24)15-5-6-16(13(3)4)20-18(15)23/h5-6,12-14,17,22H,7-11H2,1-4H3,(H,20,23)
• InChIKey: NYZOWDLFNOKJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• 别名: 3-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.693687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7834251
• LogD (pH = 7.4): 1.7832323
• Log P: 1.783428
• 摩尔折射率: 97.1846 cm^3
• 极化性: 36.82261 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.58
• LOG S: -2.99
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5