N-cyclopentyl-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 714487
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)O
• InChI: InChI=1S/C21H29N5O3/c1-29-18-6-7-20(27)15(12-18)13-25-10-8-17(9-11-25)26-14-19(23-24-26)21(28)22-16-4-2-3-5-16/h6-7,12,14,16-17,27H,2-5,8-11,13H2,1H3,(H,22,28)
• InChIKey: LKHYKCSJCLLPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.443952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9227017
• LogD (pH = 7.4): 0.75478226
• Log P: 1.6209627
• 摩尔折射率: 121.8425 cm^3
• 极化性: 42.08622 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 1.46
• LOG S: -4.24
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5