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

• ChemBase编号: 863550
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(oc1C)C)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-19(21-16(2)25-15)20(24)22(3)13-18-9-11-23(12-10-18)14-17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3
• InChIKey: WEOHUBOTEYENBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0613031
• LogD (pH = 7.4): 0.5377209
• Log P: 2.133486
• 摩尔折射率: 99.7393 cm^3
• 极化性: 37.800003 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5