3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 562245
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(nc(nn1C)C)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1nc(nn1C)C
• InChI: InChI=1S/C20H28FN5O/c1-15-23-19(25(2)24-15)14-26-11-5-6-16(13-26)9-10-20(27)22-12-17-7-3-4-8-18(17)21/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,22,27)
• InChIKey: XPZDNKUXBMXTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.623925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88254815
• LogD (pH = 7.4): 2.2114763
• Log P: 2.3427274
• 摩尔折射率: 115.6585 cm^3
• 极化性: 39.458824 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7