1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 401364
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H33N5O/c26-20(19-16-25(22-21-19)18-9-3-1-4-10-18)24-13-7-8-17(15-24)14-23-11-5-2-6-12-23/h16-18H,1-15H2
• InChIKey: RPEYYEQTMQIRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-3-(piperidin-1-ylmethyl)piperidine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49656534
• LogD (pH = 7.4): 0.80608505
• Log P: 2.882673
• 摩尔折射率: 115.1447 cm^3
• 极化性: 39.672394 Å^3
• 极化表面积: 54.26 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: 2.29
• LOG S: -3.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4