1-ethyl-4,6-dimethyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 368113
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C21H27N3O3/c1-4-24-16(3)11-15(2)19(21(24)26)20(25)23-10-6-8-18(13-23)27-14-17-7-5-9-22-12-17/h5,7,9,11-12,18H,4,6,8,10,13-14H2,1-3H3
• InChIKey: VFMQCFKKRMZWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.135673
• LogD (pH = 7.4): 1.1949968
• Log P: 1.1958222
• 摩尔折射率: 106.192 cm^3
• 极化性: 40.06211 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.67
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5