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

• ChemBase编号: 336652
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H31N5O2/c33-26(30-16-8-3-9-17-30)24-20-32(29-28-24)23-14-18-31(19-15-23)27(34)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23,25H,3,8-9,14-19H2
• InChIKey: QWFOXKJVUFAQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2,2-diphenyl-1-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(diphenylacetyl)-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): 3.3192694
• LogD (pH = 7.4): 3.3192694
• Log P: 3.3192694
• 摩尔折射率: 143.0739 cm^3
• 极化性: 50.1354 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: 1.35
• LOG S: -5.75
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5