N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 419984
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(onc1CCNC(=O)CN1CCC(CC1)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C22H30N4O2/c27-21(16-26-14-11-18(12-15-26)17-6-2-1-3-7-17)23-13-10-20-24-22(28-25-20)19-8-4-5-9-19/h1-3,6-7,18-19H,4-5,8-16H2,(H,23,27)
• InChIKey: RDYAMRVQPQDYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.201183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3514769
• LogD (pH = 7.4): 3.0057666
• Log P: 3.3787036
• 摩尔折射率: 110.0579 cm^3
• 极化性: 41.93403 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.68
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7