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

• ChemBase编号: 713875
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)CC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-2-17-9-11-18(12-10-17)14-26-13-5-8-20(15-26)27-16-21(24-25-27)22(28)23-19-6-3-4-7-19/h9-12,16,19-20H,2-8,13-15H2,1H3,(H,23,28)
• InChIKey: FUMSJTSCTPUHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2245389
• LogD (pH = 7.4): 2.99122
• Log P: 4.001771
• 摩尔折射率: 122.8198 cm^3
• 极化性: 42.54436 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5