2-cyclopentyl-2-phenyl-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 828642
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(c2ccccc2)C2CCCC2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H35N5O2/c32-25(29-15-7-2-8-16-29)23-19-31(28-27-23)22-13-17-30(18-14-22)26(33)24(21-11-5-6-12-21)20-9-3-1-4-10-20/h1,3-4,9-10,19,21-22,24H,2,5-8,11-18H2
• InChIKey: GJPYQHRVAONYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-2-phenyl-1-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[cyclopentyl(phenyl)acetyl]-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3424637
• LogD (pH = 7.4): 3.3424647
• Log P: 3.3424647
• 摩尔折射率: 139.5283 cm^3
• 极化性: 49.027893 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -5.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5