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

• ChemBase编号: 664049
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: COCc1n(Cc2cccc3c2cccc3)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H30N4O3/c1-21-18-26(34)28(29(35)32-16-14-31(15-17-32)27-12-5-6-13-30-27)25(20-36-2)33(21)19-23-10-7-9-22-8-3-4-11-24(22)23/h3-13,18H,14-17,19-20H2,1-2H3
• InChIKey: IWXYHEYMDXNBOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.846753
• LogD (pH = 7.4): 3.671853
• Log P: 3.713789
• 摩尔折射率: 144.3021 cm^3
• 极化性: 54.625065 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -4.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5