1-(3,4-difluorophenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine

• ChemBase编号: 753690
• 分子式: C20H29F2N3
• 平均质量: 349.4611664
• 单一同位素质量: 349.23295438
• SMILES: N1(CC(N2CCCC2)CCC1)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(cc1F)N1CCC(CC1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H29F2N3/c21-19-6-5-17(14-20(19)22)24-12-7-16(8-13-24)25-11-3-4-18(15-25)23-9-1-2-10-23/h5-6,14,16,18H,1-4,7-13,15H2
• InChIKey: ZQISUDYAMFYWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(3,4-difluorophenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• 别名: 1'-(3,4-difluorophenyl)-3-(1-pyrrolidinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0442259
• LogD (pH = 7.4): 0.5425369
• Log P: 3.2835062
• 摩尔折射率: 99.1418 cm^3
• 极化性: 37.42595 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.39
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3