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

• ChemBase编号: 449053
• 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(N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O3/c26-18-7-12-23(13-8-18)19-4-3-17(14-22-19)21(28)24-10-5-16(6-11-24)15-25-9-1-2-20(25)27/h3-4,14,16,18,26H,1-2,5-13,15H2
• InChIKey: BLBHYRMNMGVHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07167951
• LogD (pH = 7.4): 0.014209347
• Log P: 0.015430973
• 摩尔折射率: 108.6749 cm^3
• 极化性: 40.697388 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: -0.47
• LOG S: -2.93
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4