1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 858850
• 分子式: C18H22F3NO2
• 平均质量: 341.3679896
• 单一同位素质量: 341.16026361
• SMILES: c1(CC(=O)N2CC(CC3CC3)(CO)CCC2)c(c(ccc1F)F)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1c(F)ccc(c1F)F)CC1CC1
• InChI: InChI=1S/C18H22F3NO2/c19-14-4-5-15(20)17(21)13(14)8-16(24)22-7-1-6-18(10-22,11-23)9-12-2-3-12/h4-5,12,23H,1-3,6-11H2
• InChIKey: ZWZZIOMWUSIXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(2,3,6-trifluorophenyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7045085
• LogD (pH = 7.4): 2.7045085
• Log P: 2.7045085
• 摩尔折射率: 84.3652 cm^3
• 极化性: 31.938309 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5