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

• ChemBase编号: 553333
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H27N3O3/c1-29-20-7-4-18(5-8-20)21-9-6-19(15-24-21)23(28)25-13-10-17(11-14-25)16-26-12-2-3-22(26)27/h4-9,15,17H,2-3,10-14,16H2,1H3
• InChIKey: AXWVKKAMQLNMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(4-methoxyphenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8685696
• LogD (pH = 7.4): 1.8702528
• Log P: 1.8702744
• 摩尔折射率: 111.4359 cm^3
• 极化性: 43.893303 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.95
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5