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

• ChemBase编号: 600968
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ccc2OC)cccc3)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C23H29N5O3/c1-31-22-8-7-17-5-2-3-6-19(17)20(22)15-27-12-9-18(10-13-27)28-16-21(25-26-28)23(30)24-11-4-14-29/h2-3,5-8,16,18,29H,4,9-15H2,1H3,(H,24,30)
• InChIKey: ONJMNPCKFRUPKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6001933
• LogD (pH = 7.4): 0.101622984
• Log P: 1.4333392
• 摩尔折射率: 131.0563 cm^3
• 极化性: 46.62077 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: 1.41
• LOG S: -4.26
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7