1-({1-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 634443
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H26N4O3/c1-29-20-7-5-17(13-24-20)19-6-4-18(14-23-19)22(28)25-11-8-16(9-12-25)15-26-10-2-3-21(26)27/h4-7,13-14,16H,2-3,8-12,15H2,1H3
• InChIKey: JESZCZAUPPGTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[(6'-methoxy-2,3'-bipyridin-5-yl)carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2462003
• LogD (pH = 7.4): 1.2470487
• Log P: 1.2470595
• 摩尔折射率: 109.5925 cm^3
• 极化性: 43.003395 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.43
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5