1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 555553
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H27N5O2S/c26-19(18-7-5-13-28-18)16-6-4-10-24(14-16)20(27)17-15-25(22-21-17)12-11-23-8-2-1-3-9-23/h5,7,13,15-16H,1-4,6,8-12,14H2
• InChIKey: RKUBJLJPEOFHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: [1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinyl](2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.247425
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47362083
• LogD (pH = 7.4): 1.2608763
• Log P: 2.469222
• 摩尔折射率: 120.9142 cm^3
• 极化性: 41.39116 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.79
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6