N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 531297
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2cc(NC(=O)N3CCC(CC3)c3ccncc3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C22H26N4O2/c1-16-5-6-21(27)26(16)20-4-2-3-19(15-20)24-22(28)25-13-9-18(10-14-25)17-7-11-23-12-8-17/h2-4,7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1H3,(H,24,28)
• InChIKey: ZMPCSDASJBDYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.129878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0084925
• LogD (pH = 7.4): 2.1219172
• Log P: 2.1236339
• 摩尔折射率: 109.3128 cm^3
• 极化性: 41.347996 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3