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

• ChemBase编号: 674381
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O3/c26-18-3-1-9-24(15-18)19-6-5-17(13-22-19)21(28)23-11-7-16(8-12-23)14-25-10-2-4-20(25)27/h5-6,13,16,18,26H,1-4,7-12,14-15H2
• InChIKey: OSOILRFPAKBIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38994133
• LogD (pH = 7.4): 0.4716776
• Log P: 0.4728339
• 摩尔折射率: 108.4541 cm^3
• 极化性: 40.69731 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.75
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4