N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 347786
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)ON=C(C1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1ON=C(C1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-14-20(27-22-16)21(25)23(2)15-18-9-12-24(13-10-18)11-8-17-4-6-19(26-3)7-5-17/h4-7,18,20H,8-15H2,1-3H3
• InChIKey: NCHBRZUGJVJXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.426638
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.145524
• LogD (pH = 7.4): 0.43127015
• Log P: 2.105281
• 摩尔折射率: 106.1845 cm^3
• 极化性: 41.247375 Å^3
• 极化表面积: 54.37 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: 2.63
• LOG S: -4.17
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 7