1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 492258
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1)Cn1nccc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C28H31N5O2/c1-31(20-23-7-3-10-27-26(23)9-4-13-29-27)19-22-6-2-8-25(18-22)35-24-11-16-32(17-12-24)28(34)21-33-15-5-14-30-33/h2-10,13-15,18,24H,11-12,16-17,19-21H2,1H3
• InChIKey: CREZHNIQSCTLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: N-methyl-1-(3-{[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]oxy}phenyl)-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15492046
• LogD (pH = 7.4): 1.4828963
• Log P: 2.9952345
• 摩尔折射率: 147.7224 cm^3
• 极化性: 54.054787 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8