({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 382606
• 分子式: C27H35FN4O
• 平均质量: 450.5914032
• 单一同位素质量: 450.27948998
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C27H35FN4O/c1-30(20-24-6-9-27(33-2)25(18-24)21-32-14-3-13-29-32)19-23-11-16-31(17-12-23)15-10-22-4-7-26(28)8-5-22/h3-9,13-14,18,23H,10-12,15-17,19-21H2,1-2H3
• InChIKey: DSOGQCRYBVXYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9305696
• LogD (pH = 7.4): 0.876675
• Log P: 4.5525475
• 摩尔折射率: 144.433 cm^3
• 极化性: 50.91438 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.56
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9