3-chloro-4-({1-[1-(4-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 345974
• 分子式: C24H30ClFN2O3
• 平均质量: 448.9580032
• 单一同位素质量: 448.19289873
• SMILES: N1(C(Cc2ccc(F)cc2)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H30ClFN2O3/c1-17(15-18-3-6-20(26)7-4-18)28-12-9-21(10-13-28)31-23-8-5-19(16-22(23)25)24(29)27-11-14-30-2/h3-8,16-17,21H,9-15H2,1-2H3,(H,27,29)
• InChIKey: MIHJOOUUPZGPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[1-(4-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[1-(4-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-({1-[2-(4-fluorophenyl)-1-methylethyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0028431
• LogD (pH = 7.4): 2.7002978
• Log P: 4.0461774
• 摩尔折射率: 121.7985 cm^3
• 极化性: 46.6665 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.18
• LOG S: -5.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8