N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase编号: 378912
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(cnnc1)CCN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C20H29N5O2/c1-16-12-18(27-2)6-7-19(16)23-20(26)8-5-17-4-3-9-24(13-17)10-11-25-14-21-22-15-25/h6-7,12,14-15,17H,3-5,8-11,13H2,1-2H3,(H,23,26)
• InChIKey: JVFNMCODUARCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3568974
• LogD (pH = 7.4): 0.32893193
• Log P: 1.7109313
• 摩尔折射率: 109.4075 cm^3
• 极化性: 40.472904 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8