2-ethyl-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 844651
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1CCN1CCCCC1)C)C(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C27H38N4O3/c1-4-24-26(25(32)19-21(2)31(24)18-13-28-11-6-5-7-12-28)27(33)30-16-14-29(15-17-30)22-9-8-10-23(20-22)34-3/h8-10,19-20H,4-7,11-18H2,1-3H3
• InChIKey: IYAGEQKNHDFLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1-[2-(piperidin-1-yl)ethyl]pyridin-4-one
• 别名: 2-ethyl-3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-6-methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.60578704
• LogD (pH = 7.4): 2.38015
• Log P: 3.2606993
• 摩尔折射率: 139.9361 cm^3
• 极化性: 52.092392 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.83
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5