N-[(1-benzylpiperidin-4-yl)methyl]-4-(methoxymethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 520272
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c(on1)C)COC)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-19(15-26-3)20(22-27-16)21(25)23(2)13-18-9-11-24(12-10-18)14-17-7-5-4-6-8-17/h4-8,18H,9-15H2,1-3H3
• InChIKey: VYVWAVJKWSEDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-4-(methoxymethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-4-(methoxymethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-4-(methoxymethyl)-N,5-dimethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88593704
• LogD (pH = 7.4): 0.71308696
• Log P: 2.308852
• 摩尔折射率: 107.5983 cm^3
• 极化性: 40.4134 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7