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

• ChemBase编号: 376137
• 分子式: C23H27ClF2N2O2
• 平均质量: 436.9224864
• 单一同位素质量: 436.17291223
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(cc(cc1)F)Cl
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1Cl)F)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H27ClF2N2O2/c1-30-13-12-28(23(29)20-7-6-19(25)14-21(20)24)15-17-8-10-27(11-9-17)16-18-4-2-3-5-22(18)26/h2-7,14,17H,8-13,15-16H2,1H3
• InChIKey: PENTVAJXUVMRFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8358356
• LogD (pH = 7.4): 3.60242
• Log P: 4.325591
• 摩尔折射率: 116.0926 cm^3
• 极化性: 43.911083 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7