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

• ChemBase编号: 862011
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(CC(=O)N2CC(CCC(=O)NC3CC3)CCC2)nonc1C
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H24N4O3/c1-11-14(19-23-18-11)9-16(22)20-8-2-3-12(10-20)4-7-15(21)17-13-5-6-13/h12-13H,2-10H2,1H3,(H,17,21)
• InChIKey: BDNYOTHBRQQKGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024001746
• LogD (pH = 7.4): 0.0240019
• Log P: 0.024001908
• 摩尔折射率: 84.9824 cm^3
• 极化性: 32.183334 Å^3
• 极化表面积: 88.33 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: 1.06
• LOG S: -2.66
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6