N-(2-hydroxyethyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396235
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2C)OC)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H29N5O3/c1-14-10-19(28-3)15(2)9-16(14)11-24-7-4-5-17(12-24)25-13-18(22-23-25)20(27)21-6-8-26/h9-10,13,17,26H,4-8,11-12H2,1-3H3,(H,21,27)
• InChIKey: RMZRCOBPCWUAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(4-methoxy-2,5-dimethylbenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693626
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9139222
• LogD (pH = 7.4): 0.852208
• Log P: 1.8681484
• 摩尔折射率: 119.6023 cm^3
• 极化性: 40.836956 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.79
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6