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

• ChemBase编号: 770210
• 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)Cc1ccncc1)CCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H29N3O2/c1-20-18-24(30)25(26(31)28-16-6-3-7-17-28)23(11-10-21-8-4-2-5-9-21)29(20)19-22-12-14-27-15-13-22/h2,4-5,8-9,12-15,18H,3,6-7,10-11,16-17,19H2,1H3
• InChIKey: MWYSBTLFMHCYQB-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-4-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(2-phenylethyl)-3-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-3-(1-piperidinylcarbonyl)-1-(4-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): 3.7244666
• LogD (pH = 7.4): 3.7463713
• Log P: 3.7466595
• 摩尔折射率: 126.0569 cm^3
• 极化性: 47.050903 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: -4.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6