1-{1-[3-(difluoromethoxy)benzoyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 648125
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O)F
• InChI: InChI=1S/C21H23F2NO3/c22-21(23)27-18-8-4-7-17(14-18)20(26)24-11-9-16(10-12-24)19(25)13-15-5-2-1-3-6-15/h1-8,14,16,19,21,25H,9-13H2
• InChIKey: UDHKNGJSTKDPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(difluoromethoxy)benzoyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[3-(difluoromethoxy)benzoyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[3-(difluoromethoxy)benzoyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.891887
• LogD (pH = 7.4): 3.891887
• Log P: 3.891887
• 摩尔折射率: 98.982 cm^3
• 极化性: 37.418663 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6