6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 659424
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)c1ccccn1)CCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C29H34N4O3/c1-22-20-26(34)28(29(35)32-17-15-31(16-18-32)27-11-5-6-14-30-27)25(13-12-23-8-3-2-4-9-23)33(22)21-24-10-7-19-36-24/h2-6,8-9,11,14,20,24H,7,10,12-13,15-19,21H2,1H3
• InChIKey: XSFQZMSIMRYEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1-(tetrahydro-2-furanylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• Log P: 3.9231067
• 摩尔折射率: 144.4191 cm^3
• 极化性: 53.676407 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.05607
• LogD (pH = 7.4): 3.8811707

Provided by Chembridge

• Log P: 1.36
• LOG S: -5.86
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0