2-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 477180
• 分子式: C24H27FN4
• 平均质量: 390.4963832
• 单一同位素质量: 390.2219751
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)N1CCc2c(C1)cccc2)n1cccn1
• InChI: InChI=1S/C24H27FN4/c25-22-8-9-24(29-13-4-11-26-29)21(15-22)16-27-12-3-7-23(18-27)28-14-10-19-5-1-2-6-20(19)17-28/h1-2,4-6,8-9,11,13,15,23H,3,7,10,12,14,16-18H2
• InChIKey: YYQMRPXTBSLQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Log P: 4.3917336
• 摩尔折射率: 116.3313 cm^3
• 极化性: 44.750477 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3053087
• LogD (pH = 7.4): 3.0737617

Provided by Chembridge

• Log P: 4.82
• LOG S: -3.62
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0