4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 569414
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)Nc1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-15-6-2-5-9-18(15)21-20(26)24-12-10-17(11-13-24)25-14-19(22-23-25)16-7-3-4-8-16/h2,5-6,9,14,16-17H,3-4,7-8,10-13H2,1H3,(H,21,26)
• InChIKey: FSPFXLUEJCSCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4953508
• LogD (pH = 7.4): 3.4953542
• Log P: 3.4953547
• 摩尔折射率: 114.4064 cm^3
• 极化性: 38.673664 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3