N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 660079
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(onc(c1)C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-15-11-18(26-3)7-8-20(15)22-21(25)9-6-17-5-4-10-24(13-17)14-19-12-16(2)23-27-19/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,22,25)
• InChIKey: VAGYRBMOTZNOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35535362
• LogD (pH = 7.4): 2.1267629
• Log P: 2.9048457
• 摩尔折射率: 107.7744 cm^3
• 极化性: 40.517033 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7