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

• ChemBase编号: 640355
• 分子式: C25H33ClN2O3
• 平均质量: 444.99412
• 单一同位素质量: 444.21797061
• SMILES: N1(C(Cc2ccc(cc2)C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C25H33ClN2O3/c1-18-4-6-20(7-5-18)16-19(2)28-13-10-22(11-14-28)31-24-9-8-21(17-23(24)26)25(29)27-12-15-30-3/h4-9,17,19,22H,10-16H2,1-3H3,(H,27,29)
• InChIKey: MATXLRUQJBJDKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1970582
• LogD (pH = 7.4): 2.7720344
• Log P: 4.416897
• 摩尔折射率: 126.6233 cm^3
• 极化性: 48.74937 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: 4.54
• LOG S: -5.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8