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

• ChemBase编号: 661319
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(nnn(c1)C1CN(Cc2cc(Oc3ccccc3)ccc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c29-13-11-24-23(30)22-17-28(26-25-22)19-7-5-12-27(16-19)15-18-6-4-10-21(14-18)31-20-8-2-1-3-9-20/h1-4,6,8-10,14,17,19,29H,5,7,11-13,15-16H2,(H,24,30)
• InChIKey: WCUCHBPIQQXKJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.113678776
• LogD (pH = 7.4): 1.8663145
• Log P: 2.499264
• 摩尔折射率: 129.2975 cm^3
• 极化性: 45.097363 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 3.84
• LOG S: -4.34
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8