3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 863419
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H29N5O2/c1-15-4-3-5-18(14-15)23-20(27)8-6-17-10-12-26(13-11-17)21(28)9-7-19-22-16(2)24-25-19/h3-5,14,17H,6-13H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: VHTAXJHIFHKIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.490986
• LogD (pH = 7.4): 2.4840105
• Log P: 2.4917822
• 摩尔折射率: 111.37 cm^3
• 极化性: 41.317062 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.38
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7