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

• ChemBase编号: 660261
• 分子式: C20H27F2N5O
• 平均质量: 391.4580864
• 单一同位素质量: 391.21836695
• SMILES: c1(nc(nn1C)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1nc(nn1C)C
• InChI: InChI=1S/C20H27F2N5O/c1-14-24-19(26(2)25-14)13-27-9-3-4-15(12-27)6-8-20(28)23-11-16-5-7-17(21)18(22)10-16/h5,7,10,15H,3-4,6,8-9,11-13H2,1-2H3,(H,23,28)
• InChIKey: AEXXVKXHSSKVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0295188
• LogD (pH = 7.4): 2.3584468
• Log P: 2.4896982
• 摩尔折射率: 115.8749 cm^3
• 极化性: 39.172306 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: 1.55
• LOG S: -3.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7