N-cyclopropyl-3-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 339531
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)Cc1c(F)cccc1F
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H24F2N2O2/c20-16-2-1-3-17(21)15(16)12-19(25)23-10-8-13(9-11-23)4-7-18(24)22-14-5-6-14/h1-3,13-14H,4-12H2,(H,22,24)
• InChIKey: SGYIWGHHFNNVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(2,6-difluorophenyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.615071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.125386
• LogD (pH = 7.4): 2.1253862
• Log P: 2.1253862
• 摩尔折射率: 90.9021 cm^3
• 极化性: 34.62202 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.37
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6