N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 728728
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)ncn[nH]1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C19H23N5O4/c25-17(22-14-2-3-15-16(11-14)28-10-9-27-15)4-1-13-5-7-24(8-6-13)19(26)18-20-12-21-23-18/h2-3,11-13H,1,4-10H2,(H,22,25)(H,20,21,23)
• InChIKey: WYXFXCHOXRNYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 6.1656475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8375339
• LogD (pH = 7.4): -0.18669836
• Log P: 0.9201627
• 摩尔折射率: 104.0612 cm^3
• 极化性: 38.29413 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.55
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 5