1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 672606
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccc(c2)Cl)O)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(Cl)ccc1O)CC
• InChI: InChI=1S/C19H26ClN5O2/c1-3-24(4-2)19(27)17-13-25(22-21-17)16-6-5-9-23(12-16)11-14-10-15(20)7-8-18(14)26/h7-8,10,13,16,26H,3-6,9,11-12H2,1-2H3
• InChIKey: PJPYDQFASVETKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.45
• LOG S: -4.0
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 117.944 cm^3
• 极化性: 40.32817 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.577108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47372046
• LogD (pH = 7.4): 2.1058795
• Log P: 2.3052073