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

• ChemBase编号: 857305
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(onc1CNC1CCN(c2ccc(N3C(=O)CCC3)cc2)CC1)C1CC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)N1CCC(CC1)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C21H27N5O2/c27-20-2-1-11-26(20)18-7-5-17(6-8-18)25-12-9-16(10-13-25)22-14-19-23-21(28-24-19)15-3-4-15/h5-8,15-16,22H,1-4,9-14H2
• InChIKey: WEESCFSKPQKGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-(4-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-(4-{[(5-cyclopropyl-1,2,4-oxadiazol-3-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): 0.52569747
• LogD (pH = 7.4): 1.9309578
• Log P: 2.093515
• 摩尔折射率: 108.0965 cm^3
• 极化性: 40.5784 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.44
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6