N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 496243
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)cc(no1)C(C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-17(2)20-15-21(27-23-20)22(26)24(3)19-12-8-14-25(16-19)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,15,17,19H,7-8,11-14,16H2,1-3H3
• InChIKey: VZLJDHMETBCSOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1194315
• LogD (pH = 7.4): 2.8885353
• Log P: 3.872589
• 摩尔折射率: 109.2411 cm^3
• 极化性: 41.485893 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: 3.86
• LOG S: -4.16
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6