N-cyclopentyl-2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}propanamide

• ChemBase编号: 663075
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(onc1CC1CCN(C(C(=O)NC2CCCC2)C)CC1)C1CC1
• Canonical SMILES: O=C(C(N1CCC(CC1)Cc1noc(n1)C1CC1)C)NC1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-13(18(24)20-16-4-2-3-5-16)23-10-8-14(9-11-23)12-17-21-19(25-22-17)15-6-7-15/h13-16H,2-12H2,1H3,(H,20,24)
• InChIKey: WPJKMRMDIAWNDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.898287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4710894
• LogD (pH = 7.4): 2.1676948
• Log P: 2.6131423
• 摩尔折射率: 97.1504 cm^3
• 极化性: 37.150723 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6