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

• ChemBase编号: 777626
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2c(O)cccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccc1O)CC
• InChI: InChI=1S/C19H27N5O2/c1-3-23(4-2)19(26)17-14-24(21-20-17)16-9-11-22(12-10-16)13-15-7-5-6-8-18(15)25/h5-8,14,16,25H,3-4,9-13H2,1-2H3
• InChIKey: WFBPDRRYVXGJJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.264208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3428991
• LogD (pH = 7.4): 0.1992192
• Log P: 0.95593095
• 摩尔折射率: 113.36 cm^3
• 极化性: 38.439804 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.18
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4