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

• ChemBase编号: 529288
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)C1CN(Cc2cc(ccc2)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-6-4-7-17(12-16)13-25-11-5-10-19(14-25)26-15-20(23-24-26)21(27)22-18-8-2-3-9-18/h4,6-7,12,15,18-19H,2-3,5,8-11,13-14H2,1H3,(H,22,27)
• InChIKey: LIQJCEBYZPQCAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68925625
• LogD (pH = 7.4): 2.4420009
• Log P: 3.557202
• 摩尔折射率: 118.2188 cm^3
• 极化性: 40.703842 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: 3.14
• LOG S: -5.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5