5-chloro-3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 831484
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)O)C
• InChI: InChI=1S/C18H27ClN2O3/c1-10(2)9-14(22)13-5-7-21(8-6-13)18(24)15-11(3)16(19)12(4)20-17(15)23/h10,13-14,22H,5-9H2,1-4H3,(H,20,23)
• InChIKey: GVINMMIEHIABQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.672012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.647864
• LogD (pH = 7.4): 1.6458398
• Log P: 1.6478904
• 摩尔折射率: 97.1872 cm^3
• 极化性: 36.84488 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4