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

• ChemBase编号: 746062
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)C)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-6-7-17(16(2)11-15)12-24-9-3-5-18(13-24)25-14-19(22-23-25)20(27)21-8-4-10-26/h6-7,11,14,18,26H,3-5,8-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: FECPVJBJQWQJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8826177
• LogD (pH = 7.4): 0.84396136
• Log P: 2.0857794
• 摩尔折射率: 118.0045 cm^3
• 极化性: 40.14173 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: 1.88
• LOG S: -4.05
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7