N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 622998
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccccc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-5-2-3-7-17(15)13-23(9-10-25)19(26)18-14-24(22-21-18)12-16-6-4-8-20-11-16/h2-3,5,7,14,16,20,25H,4,6,8-13H2,1H3
• InChIKey: ONLGVVLMEBATMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2-methylbenzyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8332558
• LogD (pH = 7.4): -1.3624501
• Log P: 1.3977809
• 摩尔折射率: 112.6399 cm^3
• 极化性: 38.379578 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.49
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7