1-(3,4-difluorophenyl)-4-(3-propoxypiperidin-1-yl)piperidine

• ChemBase编号: 531213
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(C2CCN(c3cc(c(cc3)F)F)CC2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H28F2N2O/c1-2-12-24-17-4-3-9-23(14-17)15-7-10-22(11-8-15)16-5-6-18(20)19(21)13-16/h5-6,13,15,17H,2-4,7-12,14H2,1H3
• InChIKey: SCSJYCAIJHKQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-4-(3-propoxypiperidin-1-yl)piperidine
• IUPAC传统名: 1-(3,4-difluorophenyl)-4-(3-propoxypiperidin-1-yl)piperidine
• 别名: 1'-(3,4-difluorophenyl)-3-propoxy-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35415897
• LogD (pH = 7.4): 1.7591658
• Log P: 3.6914191
• 摩尔折射率: 93.8978 cm^3
• 极化性: 35.495575 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 4.25
• LOG S: -4.29
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5