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

• ChemBase编号: 623023
• 分子式: C24H28ClN5O3
• 平均质量: 469.96382
• 单一同位素质量: 469.18806746
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccc(Cl)cc3)ccc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H28ClN5O3/c1-28(13-14-31)24(32)23-17-30(27-26-23)20-9-11-29(12-10-20)16-18-3-2-4-22(15-18)33-21-7-5-19(25)6-8-21/h2-8,15,17,20,31H,9-14,16H2,1H3
• InChIKey: IPMNUPGACIZEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[3-(4-chlorophenoxy)benzyl]-4-piperidinyl}-N-(2-hydroxyethyl)-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): 0.23735602
• LogD (pH = 7.4): 2.01148
• Log P: 2.869582
• 摩尔折射率: 139.2198 cm^3
• 极化性: 48.8173 Å^3
• 极化表面积: 83.72 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: 1
• Log P: 4.55
• LOG S: -4.62
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8