N-(2-hydroxyethyl)-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 427178
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)C(C)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)17-7-5-16(6-8-17)12-24-10-3-4-18(13-24)25-14-19(22-23-25)20(27)21-9-11-26/h5-8,14-15,18,26H,3-4,9-13H2,1-2H3,(H,21,27)
• InChIKey: UNXMTVXORQHUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(4-isopropylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(4-isopropylbenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5234794
• LogD (pH = 7.4): 1.2442343
• Log P: 2.2439861
• 摩尔折射率: 117.2475 cm^3
• 极化性: 40.21616 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.03
• LOG S: -4.15
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6