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

• ChemBase编号: 762856
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(c(cc2)OC)cccc3)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C23H29N5O3/c1-26(12-13-29)23(30)21-16-28(25-24-21)18-6-5-11-27(15-18)14-17-9-10-22(31-2)20-8-4-3-7-19(17)20/h3-4,7-10,16,18,29H,5-6,11-15H2,1-2H3
• InChIKey: BBAPIWKGJTUMEE-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-3-yl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[(4-methoxy-1-naphthyl)methyl]-3-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): -0.91501814
• LogD (pH = 7.4): 0.8112239
• Log P: 2.0544584
• 摩尔折射率: 130.8668 cm^3
• 极化性: 46.624153 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: 1.64
• LOG S: -3.12
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6