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

• ChemBase编号: 644474
• 分子式: C21H27F2N5O2
• 平均质量: 419.4681864
• 单一同位素质量: 419.21328157
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H27F2N5O2/c22-18-7-5-17(11-19(18)23)12-25-20(29)8-6-16-3-1-9-27(13-16)21(30)4-2-10-28-15-24-14-26-28/h5,7,11,14-16H,1-4,6,8-10,12-13H2,(H,25,29)
• InChIKey: XPTOJWKHZZZGKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5692525
• LogD (pH = 7.4): 1.5694948
• Log P: 1.569498
• 摩尔折射率: 120.5354 cm^3
• 极化性: 40.9113 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9