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

• ChemBase编号: 511240
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2C)OC)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H31N5O3/c1-15-11-20(29-3)16(2)10-17(15)12-25-8-4-6-18(13-25)26-14-19(23-24-26)21(28)22-7-5-9-27/h10-11,14,18,27H,4-9,12-13H2,1-3H3,(H,22,28)
• InChIKey: IVGGMYMPTBPXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-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: 11.722215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85405594
• LogD (pH = 7.4): 0.91206473
• Log P: 1.9281081
• 摩尔折射率: 124.4677 cm^3
• 极化性: 42.673225 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.15
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7