N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 357107
• 分子式: C25H37FN2O2
• 平均质量: 416.5718832
• 单一同位素质量: 416.28390665
• SMILES: N(C(=O)C1CCCCC1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CCCCC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H37FN2O2/c26-24-11-5-4-9-22(24)18-27-14-12-20(13-15-27)17-28(19-23-10-6-16-30-23)25(29)21-7-2-1-3-8-21/h4-5,9,11,20-21,23H,1-3,6-8,10,12-19H2
• InChIKey: BKOKIIRMLBQNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8139771
• LogD (pH = 7.4): 3.5805657
• Log P: 4.303737
• 摩尔折射率: 118.8143 cm^3
• 极化性: 46.205963 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7