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

• ChemBase编号: 713792
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1c(C)c(Cl)c([nH]c1=O)C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H26ClN3O3/c1-12-15(17(23)20-13(2)16(12)19)18(24)22-5-3-14(4-6-22)11-21-7-9-25-10-8-21/h14H,3-11H2,1-2H3,(H,20,23)
• InChIKey: ZLFDGVAMFSUVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8722124
• LogD (pH = 7.4): -0.12984286
• Log P: 0.36339962
• 摩尔折射率: 99.8961 cm^3
• 极化性: 37.726933 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.29
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3