N-(2-hydroxyethyl)-N-methyl-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 408918
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)18-6-4-17(5-7-18)14-25-10-8-19(9-11-25)26-15-20(22-23-26)21(28)24(3)12-13-27/h4-7,15-16,19,27H,8-14H2,1-3H3
• InChIKey: WDOLIQHCDNLBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(4-isopropylbenzyl)-4-piperidinyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96336293
• LogD (pH = 7.4): 0.7615014
• Log P: 2.0102592
• 摩尔折射率: 122.365 cm^3
• 极化性: 42.055237 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 1.36
• LOG S: -3.49
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6