2-[4-({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 755516
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(c2cc(NC(=O)NC3CCN(CC(=O)N)CC3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N5O3/c1-13-5-6-18(26)24(13)16-4-2-3-15(11-16)22-19(27)21-14-7-9-23(10-8-14)12-17(20)25/h2-4,11,13-14H,5-10,12H2,1H3,(H2,20,25)(H2,21,22,27)
• InChIKey: WKFGPTARPYLYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)piperidin-1-yl]acetamide
• 别名: 2-{4-[({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]amino}carbonyl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.26007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.930832
• LogD (pH = 7.4): -0.59136885
• Log P: -0.45571205
• 摩尔折射率: 103.1453 cm^3
• 极化性: 39.10295 Å^3
• 极化表面积: 107.77 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: 3
• Log P: 0.4
• LOG S: -2.26
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5