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

• ChemBase编号: 724442
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H33N5O2/c1-16-17(2)22(30-3)11-10-18(16)13-27-12-6-9-20(14-27)28-15-21(25-26-28)23(29)24-19-7-4-5-8-19/h10-11,15,19-20H,4-9,12-14H2,1-3H3,(H,24,29)
• InChIKey: KAFRYKKTZHHXQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1281028
• LogD (pH = 7.4): 2.8939154
• Log P: 3.9129522
• 摩尔折射率: 129.7232 cm^3
• 极化性: 44.990665 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: 3.46
• LOG S: -5.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5