2-cyclopentyl-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 596436
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)C(c2ccccc2)C2CCCC2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C21H28N4O/c1-15-22-20(24-23-15)18-11-13-25(14-12-18)21(26)19(17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-14H2,1H3,(H,22,23,24)
• InChIKey: GMXCOSMOMYCKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 1-[cyclopentyl(phenyl)acetyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5356193
• LogD (pH = 7.4): 3.5281613
• Log P: 3.5358276
• 摩尔折射率: 103.8279 cm^3
• 极化性: 39.456264 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4