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

• ChemBase编号: 685418
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1(CCN(CC1)C)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)13-18-14-19(26-23-18)20(25)22-15-21(9-11-24(3)12-10-21)17-7-5-4-6-8-17/h4-8,14,16H,9-13,15H2,1-3H3,(H,22,25)
• InChIKey: WVPOQRPBIKBCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.4528265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24000669
• LogD (pH = 7.4): 1.4060956
• Log P: 2.8948143
• 摩尔折射率: 104.4828 cm^3
• 极化性: 39.719086 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6