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

• ChemBase编号: 569538
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C23H29N5O2/c1-26-13-10-24-22(26)17-27(2)23(29)21-15-20(30-25-21)16-28-11-8-19(9-12-28)14-18-6-4-3-5-7-18/h3-7,10,13,15,19H,8-9,11-12,14,16-17H2,1-2H3
• InChIKey: XRQGIDLVOVHZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11328957
• LogD (pH = 7.4): 2.0846272
• Log P: 2.5016353
• 摩尔折射率: 117.5977 cm^3
• 极化性: 44.210682 Å^3
• 极化表面积: 67.4 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: 0.61
• LOG S: -2.69
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7