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

• ChemBase编号: 840576
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(onc1CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1)C1CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-4-2-3-17(13-18)22-20(26)8-5-15-9-11-25(12-10-15)14-19-23-21(28-24-19)16-6-7-16/h2-4,13,15-16H,5-12,14H2,1H3,(H,22,26)
• InChIKey: VLJRWRSFDYIYKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1059728
• LogD (pH = 7.4): 3.0388632
• Log P: 3.0830219
• 摩尔折射率: 108.8659 cm^3
• 极化性: 40.84858 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.69
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8