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

• ChemBase编号: 604656
• 分子式: C25H32F2N2O2
• 平均质量: 430.5305864
• 单一同位素质量: 430.24318471
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCc1ccc(F)cc1
• Canonical SMILES: COCCN(C(=O)CCc1ccc(cc1)F)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32F2N2O2/c1-31-17-16-29(25(30)11-8-20-6-9-23(26)10-7-20)18-21-12-14-28(15-13-21)19-22-4-2-3-5-24(22)27/h2-7,9-10,21H,8,11-19H2,1H3
• InChIKey: AOZIAYMQYZQOAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6565247
• LogD (pH = 7.4): 3.4231095
• Log P: 4.146281
• 摩尔折射率: 119.9402 cm^3
• 极化性: 45.87033 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9