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

• ChemBase编号: 839884
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H29N5O3/c1-14-5-7-17(28-14)12-21-19(26)9-6-16-4-3-11-25(13-16)20(27)10-8-18-22-15(2)23-24-18/h5,7,16H,3-4,6,8-13H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: LZXFXWCJNRZUSY-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-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.1312475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9556293
• LogD (pH = 7.4): 0.9486526
• Log P: 0.95642453
• 摩尔折射率: 106.8466 cm^3
• 极化性: 40.073967 Å^3
• 极化表面积: 104.12 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: 2
• Log P: 0.61
• LOG S: -2.55
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 8