1-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 795341
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2cc3c(c4c(C3)cccc4)cc2)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C25H29N5O2/c1-28(11-12-31)25(32)24-17-30(27-26-24)21-6-4-10-29(16-21)15-18-8-9-23-20(13-18)14-19-5-2-3-7-22(19)23/h2-3,5,7-9,13,17,21,31H,4,6,10-12,14-16H2,1H3
• InChIKey: WJVUQPCCFBVKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(9H-fluoren-2-ylmethyl)-3-piperidinyl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.570983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13746527
• LogD (pH = 7.4): 1.893461
• Log P: 2.9884264
• 摩尔折射率: 136.7688 cm^3
• 极化性: 48.582336 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.44
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6