1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine

• ChemBase编号: 519689
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2c(C3CNCC3)cccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C19H25N5O2/c1-14-21-18(22-26-14)13-23-8-10-24(11-9-23)19(25)17-5-3-2-4-16(17)15-6-7-20-12-15/h2-5,15,20H,6-13H2,1H3
• InChIKey: KADJIYWRPIMRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(3-pyrrolidinyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3944864
• LogD (pH = 7.4): -1.9343884
• Log P: 0.98535705
• 摩尔折射率: 100.903 cm^3
• 极化性: 37.728455 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.96
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4