3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 318416
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3nc(ccc3)C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H28ClN3O3/c1-16-4-3-5-18(25-16)15-26-11-8-19(9-12-26)29-21-7-6-17(14-20(21)23)22(27)24-10-13-28-2/h3-7,14,19H,8-13,15H2,1-2H3,(H,24,27)
• InChIKey: PQSPQSHWSKUWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5290759
• LogD (pH = 7.4): 1.995455
• Log P: 2.193409
• 摩尔折射率: 114.3207 cm^3
• 极化性: 44.256744 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.85
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7