1-(4,4-difluoropiperidin-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 461541
• 分子式: C18H22F2N2O
• 平均质量: 320.3768864
• 单一同位素质量: 320.17001977
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C18H22F2N2O/c1-11-4-5-12(2)17-16(11)14(13(3)21-17)10-15(23)22-8-6-18(19,20)7-9-22/h4-5,21H,6-10H2,1-3H3
• InChIKey: PAAAFRRELDVXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-[2-(4,4-difluoro-1-piperidinyl)-2-oxoethyl]-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6462936
• LogD (pH = 7.4): 3.6462936
• Log P: 3.6462936
• 摩尔折射率: 86.9024 cm^3
• 极化性: 33.56659 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.26
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2