N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 714547
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(onc1CNC(=O)c1cc(C2CNCCC2)ccc1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(16-8-3-7-15(11-16)17-9-4-10-21-12-17)22-13-18-23-20(26-24-18)14-5-1-2-6-14/h3,7-8,11,14,17,21H,1-2,4-6,9-10,12-13H2,(H,22,25)
• InChIKey: GKZGUJQQZRHHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.574481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.436396
• LogD (pH = 7.4): 0.4055681
• Log P: 2.898343
• 摩尔折射率: 101.1584 cm^3
• 极化性: 38.03607 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5