1-[(2,3-difluorophenyl)methyl]-4-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 414956
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: C(=O)(N1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1)c1c(cco1)C
• Canonical SMILES: Cc1ccoc1C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N2O2/c1-15-8-12-28-21(15)22(27)26-11-7-17(14-26)16-5-9-25(10-6-16)13-18-3-2-4-19(23)20(18)24/h2-4,8,12,16-17H,5-7,9-11,13-14H2,1H3
• InChIKey: QFHHQQUFCDIIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(3-methyl-2-furoyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4058253
• LogD (pH = 7.4): 3.1149845
• Log P: 3.600245
• 摩尔折射率: 105.0944 cm^3
• 极化性: 39.234257 Å^3
• 极化表面积: 36.69 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: 3.5
• LOG S: -4.92
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4