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

• ChemBase编号: 689233
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)C)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-16-9-10-18(17(2)12-16)13-26-11-5-8-20(14-26)27-15-21(24-25-27)22(28)23-19-6-3-4-7-19/h9-10,12,15,19-20H,3-8,11,13-14H2,1-2H3,(H,23,28)
• InChIKey: OJPWMNLVZFCKMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1023715
• LogD (pH = 7.4): 2.8290021
• Log P: 4.0706234
• 摩尔折射率: 123.26 cm^3
• 极化性: 42.46809 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5