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

• ChemBase编号: 714433
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C25H29N5O2/c31-13-3-10-26-25(32)24-17-30(28-27-24)21-8-11-29(12-9-21)16-18-6-7-23-20(14-18)15-19-4-1-2-5-22(19)23/h1-2,4-7,14,17,21,31H,3,8-13,15-16H2,(H,26,32)
• InChIKey: CFCZWAGRKXSUQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6830187
• LogD (pH = 7.4): 1.0111797
• Log P: 2.3673072
• 摩尔折射率: 136.9583 cm^3
• 极化性: 48.5825 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 3.84
• LOG S: -5.42
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7