5-methyl-1-[4-(4-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 699773
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NCc3nnc(o3)C)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NCc1nnc(o1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-3-8-20(26)25(14)18-6-4-17(5-7-18)24-11-9-16(10-12-24)21-13-19-23-22-15(2)27-19/h4-7,14,16,21H,3,8-13H2,1-2H3
• InChIKey: UCEYCCWWJYSDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(4-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-[4-(4-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 5-methyl-1-[4-(4-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3743039
• LogD (pH = 7.4): 0.1412022
• Log P: 0.37254632
• 摩尔折射率: 105.2419 cm^3
• 极化性: 39.463882 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5