1-(3,5-dimethylbenzoyl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 313616
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-16-12-17(2)14-18(13-16)21(28)26-10-6-19(7-11-26)27-15-20(23-24-27)22(29)25-8-4-3-5-9-25/h12-15,19H,3-11H2,1-2H3
• InChIKey: ULTVPKHKMZYVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylbenzoyl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(3,5-dimethylbenzoyl)-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(3,5-dimethylbenzoyl)-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): 2.6891563
• LogD (pH = 7.4): 2.6891565
• Log P: 2.6891565
• 摩尔折射率: 124.4354 cm^3
• 极化性: 42.03264 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -5.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3