1-[(2,3-difluorophenyl)methyl]-4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 429571
• 分子式: C20H26F2N4
• 平均质量: 360.4440464
• 单一同位素质量: 360.21255329
• SMILES: c1(c(c(F)ccc1)F)CN1CCC(C2CN(Cc3ncc[nH]3)CC2)CC1
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26F2N4/c21-18-3-1-2-17(20(18)22)13-25-9-4-15(5-10-25)16-6-11-26(12-16)14-19-23-7-8-24-19/h1-3,7-8,15-16H,4-6,9-14H2,(H,23,24)
• InChIKey: ZFRZWLNINOFWSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.677973
• LogD (pH = 7.4): 1.5426449
• Log P: 2.6246777
• 摩尔折射率: 99.615 cm^3
• 极化性: 37.900303 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.36
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5