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

• ChemBase编号: 700597
• 分子式: C24H35FN2O3
• 平均质量: 418.5447032
• 单一同位素质量: 418.26317121
• SMILES: N(C(=O)C1CCOCC1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CCOCC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H35FN2O3/c25-23-6-2-1-4-21(23)17-26-11-7-19(8-12-26)16-27(18-22-5-3-13-30-22)24(28)20-9-14-29-15-10-20/h1-2,4,6,19-20,22H,3,5,7-18H2
• InChIKey: JAQPUMSIJNQBMS-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)oxane-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.121482536
• LogD (pH = 7.4): 1.8880694
• Log P: 2.6112406
• 摩尔折射率: 116.3628 cm^3
• 极化性: 45.069965 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7