1-{[3-(difluoromethoxy)phenyl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 440249
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(Cc2cc(OC(F)F)ccc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCCCC1CCN1CCCC1)F
• InChI: InChI=1S/C19H28F2N2O/c20-19(21)24-18-8-5-6-16(14-18)15-23-12-2-1-7-17(23)9-13-22-10-3-4-11-22/h5-6,8,14,17,19H,1-4,7,9-13,15H2
• InChIKey: QRDHPWGAYNEPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(difluoromethoxy)phenyl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[3-(difluoromethoxy)benzyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4029175
• LogD (pH = 7.4): 1.0885973
• Log P: 4.0782647
• 摩尔折射率: 93.3105 cm^3
• 极化性: 35.921383 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.77
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7