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

• ChemBase编号: 494121
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC(O)CO)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)O
• InChI: InChI=1S/C19H28N4O4/c24-13-16(25)11-21-17-4-3-15(10-20-17)19(27)22-8-5-14(6-9-22)12-23-7-1-2-18(23)26/h3-4,10,14,16,24-25H,1-2,5-9,11-13H2,(H,20,21)
• InChIKey: JOWHKFRNDBZBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991707
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.380422
• LogD (pH = 7.4): -1.2601217
• Log P: -1.2583313
• 摩尔折射率: 102.9706 cm^3
• 极化性: 38.40146 Å^3
• 极化表面积: 106.0 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: 5
• 质子供体: 3
• Log P: -1.82
• LOG S: -1.7
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 7