N-cyclopentyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 614117
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-12-17(9-10-21(16)29-2)13-26-11-5-8-19(14-26)27-15-20(24-25-27)22(28)23-18-6-3-4-7-18/h9-10,12,15,18-19H,3-8,11,13-14H2,1-2H3,(H,23,28)
• InChIKey: CGFHJETWPKXDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8259727
• LogD (pH = 7.4): 2.5986414
• Log P: 3.399531
• 摩尔折射率: 124.682 cm^3
• 极化性: 43.227413 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 3.06
• LOG S: -5.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5