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

• ChemBase编号: 558054
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c(O)cccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1O)NC1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-10-4-1-6-15(19)12-24-11-5-9-17(13-24)25-14-18(22-23-25)20(27)21-16-7-2-3-8-16/h1,4,6,10,14,16-17,26H,2-3,5,7-9,11-13H2,(H,21,27)
• InChIKey: ZLIJCHGUFSRMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.211958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33653873
• LogD (pH = 7.4): 1.3003451
• Log P: 1.9688777
• 摩尔折射率: 115.1585 cm^3
• 极化性: 39.55463 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.34
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5