N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 573286
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCc1c(OC)cccc1
• Canonical SMILES: COCCN(C(=O)CCc1ccccc1OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H35FN2O3/c1-31-18-17-29(26(30)12-11-22-7-4-6-10-25(22)32-2)19-21-13-15-28(16-14-21)20-23-8-3-5-9-24(23)27/h3-10,21H,11-20H2,1-2H3
• InChIKey: VUUUBUVLBYUYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3561515
• LogD (pH = 7.4): 3.1227362
• Log P: 3.8459074
• 摩尔折射率: 126.187 cm^3
• 极化性: 48.724842 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9