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

• ChemBase编号: 682967
• 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(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14(13-24)21-17-5-4-16(11-20-17)19(26)22-9-6-15(7-10-22)12-23-8-2-3-18(23)25/h4-5,11,14-15,24H,2-3,6-10,12-13H2,1H3,(H,20,21)
• InChIKey: ALHBEZDSDXSUHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3270054
• LogD (pH = 7.4): -0.21310216
• Log P: -0.21142134
• 摩尔折射率: 101.4269 cm^3
• 极化性: 37.747196 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.94
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6