2-(4-fluorophenyl)-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 329911
• 分子式: C33H36FN3O2
• 平均质量: 525.6562432
• 单一同位素质量: 525.27915563
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C33H36FN3O2/c1-36(24-28-9-5-8-27-10-6-18-35-33(27)28)23-26-7-4-12-31(21-26)39-20-17-30-11-2-3-19-37(30)32(38)22-25-13-15-29(34)16-14-25/h4-10,12-16,18,21,30H,2-3,11,17,19-20,22-24H2,1H3
• InChIKey: IYINNTBICUZMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[3-(2-{1-[(4-fluorophenyl)acetyl]-2-piperidinyl}ethoxy)phenyl]-N-methyl-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8402276
• LogD (pH = 7.4): 4.5594196
• Log P: 5.831773
• 摩尔折射率: 153.504 cm^3
• 极化性: 60.58249 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.47
• LOG S: -6.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10