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

• ChemBase编号: 513884
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)C(C)C)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)18-8-6-17(7-9-18)13-25-10-4-5-19(14-25)26-15-20(22-23-26)21(28)24(3)11-12-27/h6-9,15-16,19,27H,4-5,10-14H2,1-3H3
• InChIKey: LBFFYJOWZWAYIT-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-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(4-isopropylphenyl)methyl]piperidin-3-yl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(4-isopropylbenzyl)-3-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): -0.29876435
• LogD (pH = 7.4): 1.4690737
• Log P: 2.467662
• 摩尔折射率: 122.1442 cm^3
• 极化性: 42.055183 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: 1.97
• LOG S: -3.5
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6