3,5-dimethoxy-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 533371
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2nocc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C19H25N3O4/c1-24-17-8-15(9-18(10-17)25-2)19(23)20-11-14-4-3-6-22(12-14)13-16-5-7-26-21-16/h5,7-10,14H,3-4,6,11-13H2,1-2H3,(H,20,23)
• InChIKey: LRLFCDVODFPJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.219594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18289274
• LogD (pH = 7.4): 1.2520939
• Log P: 1.4316736
• 摩尔折射率: 98.6622 cm^3
• 极化性: 37.487606 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.89
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5