1-[4-(difluoromethoxy)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 348645
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCC(C1)(O)CN1CCCC1)F
• InChI: InChI=1S/C18H24F2N2O3/c19-17(20)25-15-6-4-14(5-7-15)16(23)22-11-3-8-18(24,13-22)12-21-9-1-2-10-21/h4-7,17,24H,1-3,8-13H2
• InChIKey: SGZHEAUWAURHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[4-(difluoromethoxy)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[4-(difluoromethoxy)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1665428
• LogD (pH = 7.4): 0.2518455
• Log P: 2.1639984
• 摩尔折射率: 90.3551 cm^3
• 极化性: 34.288544 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5