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

• ChemBase编号: 786676
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H31N5O3/c1-15-16(2)20(29-3)8-7-17(15)12-25-10-4-6-18(13-25)26-14-19(23-24-26)21(28)22-9-5-11-27/h7-8,14,18,27H,4-6,9-13H2,1-3H3,(H,22,28)
• InChIKey: ZCHOCPANCFSHGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722217
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8569001
• LogD (pH = 7.4): 0.90888983
• Log P: 1.9281081
• 摩尔折射率: 124.4677 cm^3
• 极化性: 42.67346 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: 1.75
• LOG S: -3.92
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7