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

• ChemBase编号: 659479
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c30-15-5-12-25-24(31)23-18-29(27-26-23)20-10-13-28(14-11-20)17-19-6-4-9-22(16-19)32-21-7-2-1-3-8-21/h1-4,6-9,16,18,20,30H,5,10-15,17H2,(H,25,31)
• InChIKey: OGTQEESYOKIXHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53509396
• LogD (pH = 7.4): 1.2390236
• Log P: 2.101821
• 摩尔折射率: 134.3837 cm^3
• 极化性: 46.93665 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.71
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9