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

• ChemBase编号: 452975
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NC1CCNCC1
• InChI: InChI=1S/C21H31N5O2/c27-20-2-1-11-26(20)15-16-7-12-25(13-8-16)21(28)17-3-4-19(23-14-17)24-18-5-9-22-10-6-18/h3-4,14,16,18,22H,1-2,5-13,15H2,(H,23,24)
• InChIKey: NDIBWYYHEXUPJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.419468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.631752
• LogD (pH = 7.4): -2.7913337
• Log P: -0.29413617
• 摩尔折射率: 110.8722 cm^3
• 极化性: 41.58561 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.47
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5