6-methyl-2-(2-phenylethyl)-3-(piperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 633128
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCCC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C26H29N3O2/c1-20-18-24(30)25(26(31)28-16-8-3-9-17-28)23(14-13-21-10-4-2-5-11-21)29(20)19-22-12-6-7-15-27-22/h2,4-7,10-12,15,18H,3,8-9,13-14,16-17,19H2,1H3
• InChIKey: AHDPTYDYEXIITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-3-(piperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(2-phenylethyl)-3-(piperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-3-(1-piperidinylcarbonyl)-1-(2-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8107612
• LogD (pH = 7.4): 3.827908
• Log P: 3.8281314
• 摩尔折射率: 125.5347 cm^3
• 极化性: 47.05204 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -5.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6