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

• ChemBase编号: 482777
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC(COC)CC)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)CC
• InChI: InChI=1S/C21H32N4O3/c1-3-18(15-28-2)23-19-7-6-17(13-22-19)21(27)24-11-8-16(9-12-24)14-25-10-4-5-20(25)26/h6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: IRNVIPMKLHBISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.426199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83927596
• LogD (pH = 7.4): 0.9525573
• Log P: 0.95422757
• 摩尔折射率: 110.7021 cm^3
• 极化性: 41.489418 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8