N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 747838
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-7-20-19(14-22-26-20)21(25)23(2)15-18-10-12-24(13-11-18)16-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,15-16H2,1-2H3
• InChIKey: GMFFFSGRWFRIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-5-propyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.18047349
• LogD (pH = 7.4): 1.418551
• Log P: 3.014316
• 摩尔折射率: 105.5282 cm^3
• 极化性: 39.71688 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4