N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 653325
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O2/c21-17-8-3-14(12-18(17)22)5-10-20(26)24-11-1-2-15(13-24)4-9-19(25)23-16-6-7-16/h3,8,12,15-16H,1-2,4-7,9-11,13H2,(H,23,25)
• InChIKey: MTVXEZDMKSQEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.796662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6479082
• LogD (pH = 7.4): 2.6479087
• Log P: 2.6479087
• 摩尔折射率: 95.4261 cm^3
• 极化性: 36.449886 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7