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

• ChemBase编号: 425888
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: C(=O)(c1c(OC)cccc1)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN2O3/c1-31-25-11-5-3-9-23(25)26(30)29(19-22-8-6-16-32-22)17-20-12-14-28(15-13-20)18-21-7-2-4-10-24(21)27/h2-5,7,9-11,20,22H,6,8,12-19H2,1H3
• InChIKey: SPSAMLJAEXKTNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3969822
• LogD (pH = 7.4): 3.1635668
• Log P: 3.8867378
• 摩尔折射率: 124.7458 cm^3
• 极化性: 47.78463 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.71
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7