1-[4-(4-methylphenyl)benzoyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 545654
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(c3ccc(cc3)C)cc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H29N5O2/c1-19-4-6-20(7-5-19)21-8-10-22(11-9-21)25(32)30-16-12-23(13-17-30)31-18-24(27-28-31)26(33)29-14-2-3-15-29/h4-11,18,23H,2-3,12-17H2,1H3
• InChIKey: NWFPXAIVQITBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenyl)benzoyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[4-(4-methylphenyl)benzoyl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(4'-methyl-4-biphenylyl)carbonyl]-4-[4-(1-pyrrolidinylcarbonyl)-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): 3.3783917
• LogD (pH = 7.4): 3.378392
• Log P: 3.378392
• 摩尔折射率: 139.9294 cm^3
• 极化性: 49.350826 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -6.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4