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

• ChemBase编号: 314456
• 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)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1c(OC)ccc2c1cccc2)C
• InChI: InChI=1S/C23H29N5O3/c1-26(13-14-29)23(30)21-16-28(25-24-21)18-9-11-27(12-10-18)15-20-19-6-4-3-5-17(19)7-8-22(20)31-2/h3-8,16,18,29H,9-15H2,1-2H3
• InChIKey: RADHOYACFXGXNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4358643
• LogD (pH = 7.4): 0.2662365
• Log P: 1.5970556
• 摩尔折射率: 131.0876 cm^3
• 极化性: 46.62066 Å^3
• 极化表面积: 83.72 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: 1
• Log P: 1.02
• LOG S: -3.22
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6