N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 314515
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-17(2)21-14-22(28-24-21)23(27)25(4)15-19-9-7-12-26(16-19)13-11-20-10-6-5-8-18(20)3/h5-6,8,10,14,17,19H,7,9,11-13,15-16H2,1-4H3
• InChIKey: NBWSGNWCKAUTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69176674
• LogD (pH = 7.4): 2.1729867
• Log P: 3.9861963
• 摩尔折射率: 114.6213 cm^3
• 极化性: 43.249622 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6