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

• ChemBase编号: 391453
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: C(=O)(c1c(OC)cccc1)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c1-29-16-15-27(24(28)21-8-4-6-10-23(21)30-2)17-19-11-13-26(14-12-19)18-20-7-3-5-9-22(20)25/h3-10,19H,11-18H2,1-2H3
• InChIKey: BDPJWZBCHYAYKD-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-(2-methoxyethyl)benzamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93141764
• LogD (pH = 7.4): 2.6980023
• Log P: 3.4211733
• 摩尔折射率: 117.5346 cm^3
• 极化性: 44.830917 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7