1-({1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 504728
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(CN3C(=O)CCC3)CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H23N5O2/c25-18-2-1-9-23(18)12-15-7-10-22(11-8-15)19(26)16-3-5-17(6-4-16)24-13-20-21-14-24/h3-6,13-15H,1-2,7-12H2
• InChIKey: BAYPCEXAOZRILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.015119115
• LogD (pH = 7.4): 0.0152535355
• Log P: 0.01525525
• 摩尔折射率: 110.53 cm^3
• 极化性: 37.54167 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.82
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4