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

• ChemBase编号: 332133
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)Cc1c(OC)cccc1
• Canonical SMILES: COCCN(C(=O)Cc1ccccc1OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O3/c1-30-16-15-28(25(29)17-21-7-4-6-10-24(21)31-2)18-20-11-13-27(14-12-20)19-22-8-3-5-9-23(22)26/h3-10,20H,11-19H2,1-2H3
• InChIKey: CMEADWSDHRLMPE-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)-2-(2-methoxyphenyl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-(2-methoxyphenyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(2-methoxyphenyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.911583
• LogD (pH = 7.4): 2.6781676
• Log P: 3.4013388
• 摩尔折射率: 121.586 cm^3
• 极化性: 46.88316 Å^3
• 极化表面积: 42.01 Å^2