1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 447397
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)CCn1cccn1)F)F
• InChI: InChI=1S/C18H23F2N3O/c1-24-17-4-3-16(19)18(20)15(17)13-22-10-5-14(6-11-22)7-12-23-9-2-8-21-23/h2-4,8-9,14H,5-7,10-13H2,1H3
• InChIKey: SFWSSNKQMWVVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4063824
• LogD (pH = 7.4): 2.895359
• Log P: 3.1073334
• 摩尔折射率: 101.4171 cm^3
• 极化性: 34.042347 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.95
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6