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

• ChemBase编号: 786119
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: N(C(=O)c1ccc(cc1)OC)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN2O3/c1-31-23-10-8-21(9-11-23)26(30)29(19-24-6-4-16-32-24)17-20-12-14-28(15-13-20)18-22-5-2-3-7-25(22)27/h2-3,5,7-11,20,24H,4,6,12-19H2,1H3
• InChIKey: OZKKHRYQHHDOJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.31
• LOG S: -3.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.3969821
• LogD (pH = 7.4): 3.1635668
• Log P: 3.8867378
• 摩尔折射率: 124.7458 cm^3
• 极化性: 47.781944 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0