N-(3,5-dimethoxyphenyl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 647915
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(onc(c1)C)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2onc(c2)C)cc(c1)OC
• InChI: InChI=1S/C21H29N3O4/c1-15-9-20(28-23-15)14-24-8-4-5-16(13-24)6-7-21(25)22-17-10-18(26-2)12-19(11-17)27-3/h9-12,16H,4-8,13-14H2,1-3H3,(H,22,25)
• InChIKey: GHXYHDMVHDDLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.436078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.315739
• LogD (pH = 7.4): 1.4556699
• Log P: 2.2337532
• 摩尔折射率: 109.1964 cm^3
• 极化性: 41.28361 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.97
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8