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

• ChemBase编号: 861133
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)ncoc1C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ncoc1C)C
• InChI: InChI=1S/C21H29N3O3/c1-16-20(22-15-27-16)21(25)23(2)13-18-5-4-11-24(14-18)12-10-17-6-8-19(26-3)9-7-17/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: QWPLZQJXCMNTJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0304863
• LogD (pH = 7.4): 0.5509065
• Log P: 2.182968
• 摩尔折射率: 106.418 cm^3
• 极化性: 40.324875 Å^3
• 极化表面积: 58.81 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: 1.49
• LOG S: -3.18
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7