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

• ChemBase编号: 493795
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H27N5O3/c1-30-21-7-6-16(18-4-2-3-5-19(18)21)14-26-11-8-17(9-12-26)27-15-20(24-25-27)22(29)23-10-13-28/h2-7,15,17,28H,8-14H2,1H3,(H,23,29)
• InChIKey: IQDCOGRIXRPPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696293
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7765685
• LogD (pH = 7.4): -0.14113308
• Log P: 1.3733795
• 摩尔折射率: 126.1909 cm^3
• 极化性: 44.782997 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.82
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6