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

• ChemBase编号: 593022
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H28N4O3/c24-12-2-8-20-17-5-4-16(13-21-17)19(26)22-10-6-15(7-11-22)14-23-9-1-3-18(23)25/h4-5,13,15,24H,1-3,6-12,14H2,(H,20,21)
• InChIKey: ARUYOMYBOQZCBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9330635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69642377
• LogD (pH = 7.4): -0.56993467
• Log P: -0.5680366
• 摩尔折射率: 101.8735 cm^3
• 极化性: 37.747364 Å^3
• 极化表面积: 85.77 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: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.43
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7