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

• ChemBase编号: 416646
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)Cn1nccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cn1cccn1
• InChI: InChI=1S/C30H35N5O2/c1-33(22-26-10-5-9-25-11-6-15-31-30(25)26)21-24-8-4-13-28(20-24)37-19-14-27-12-2-3-18-35(27)29(36)23-34-17-7-16-32-34/h4-11,13,15-17,20,27H,2-3,12,14,18-19,21-23H2,1H3
• InChIKey: LZWGPSNSVGZSFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9655086
• LogD (pH = 7.4): 2.6848114
• Log P: 3.9571657
• 摩尔折射率: 156.968 cm^3
• 极化性: 57.74577 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.12
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 10