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

• ChemBase编号: 368253
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(C2CN(C(=O)C2)Cc2cnccc2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-23-7-4-14(5-8-23)9-17-21-19(26-22-17)16-10-18(25)24(13-16)12-15-3-2-6-20-11-15/h2-3,6,11,14,16H,4-5,7-10,12-13H2,1H3
• InChIKey: ARDDYHCFXGNUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3512685
• LogD (pH = 7.4): -0.56996256
• Log P: 0.8903468
• 摩尔折射率: 99.0931 cm^3
• 极化性: 37.444668 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: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.86
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5