1-[2-(difluoromethoxy)benzoyl]-3-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 478467
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCC(C1)CN1CCCCC1)F
• InChI: InChI=1S/C19H26F2N2O2/c20-19(21)25-17-9-3-2-8-16(17)18(24)23-12-6-7-15(14-23)13-22-10-4-1-5-11-22/h2-3,8-9,15,19H,1,4-7,10-14H2
• InChIKey: PWNCAKOEMURUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(difluoromethoxy)benzoyl]-3-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[2-(difluoromethoxy)benzoyl]-3-(piperidin-1-ylmethyl)piperidine
• 别名: 1-[2-(difluoromethoxy)benzoyl]-3-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.021889806
• LogD (pH = 7.4): 1.2658727
• Log P: 3.4196548
• 摩尔折射率: 93.7142 cm^3
• 极化性: 35.448784 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5