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

• ChemBase编号: 329554
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1c1cnc(N2CCC(CN3C(=O)CCC3)CC2)cc1)C1CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-18-2-1-9-25(18)13-14-7-10-24(11-8-14)17-6-5-16(12-21-17)20-22-19(23-27-20)15-3-4-15/h5-6,12,14-15H,1-4,7-11,13H2
• InChIKey: DDYJMULMWZWODL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5392373
• LogD (pH = 7.4): 2.6225846
• Log P: 2.6237633
• 摩尔折射率: 113.8201 cm^3
• 极化性: 38.85614 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 1.76
• LOG S: -3.91
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5