1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 559048
• 分子式: C22H31F2N3O
• 平均质量: 391.4978464
• 单一同位素质量: 391.24351907
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(cc(c3)F)F)CC2)CCC1)N1CCCC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)N2CCCC(C2)C(=O)N2CCCC2)cc(c1)F
• InChI: InChI=1S/C22H31F2N3O/c23-19-12-17(13-20(24)14-19)15-25-10-5-21(6-11-25)27-9-3-4-18(16-27)22(28)26-7-1-2-8-26/h12-14,18,21H,1-11,15-16H2
• InChIKey: GZGFLZWHNVTPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3,5-difluorobenzyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.48134
• LogD (pH = 7.4): -0.1139584
• Log P: 2.5020776
• 摩尔折射率: 107.8691 cm^3
• 极化性: 41.19188 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.59
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4