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

• ChemBase编号: 591974
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H31N5O3/c1-15-12-20(29-3)16(2)11-17(15)13-25-8-5-18(6-9-25)26-14-19(23-24-26)21(28)22-7-4-10-27/h11-12,14,18,27H,4-10,13H2,1-3H3,(H,22,28)
• InChIKey: PQIXGHVBKMHFMH-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-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5233355
• LogD (pH = 7.4): 0.19433776
• Log P: 1.4707052
• 摩尔折射率: 124.6885 cm^3
• 极化性: 42.67328 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: 1.18
• LOG S: -4.14
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7