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

• ChemBase编号: 504085
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: N1(C(Cc2cnccc2)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cc1cccnc1)C
• InChI: InChI=1S/C23H30ClN3O3/c1-17(14-18-4-3-9-25-16-18)27-11-7-20(8-12-27)30-22-6-5-19(15-21(22)24)23(28)26-10-13-29-2/h3-6,9,15-17,20H,7-8,10-14H2,1-2H3,(H,26,28)
• InChIKey: SLQDFFNSQOHMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2608857
• LogD (pH = 7.4): 1.488918
• Log P: 2.6858032
• 摩尔折射率: 119.4252 cm^3
• 极化性: 46.09641 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.59
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8