3-chloro-N-(2-methoxyethyl)-4-({1-[1-(5-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 577849
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: N1(C(Cc2ncc(cc2)C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cc1ccc(cn1)C)C
• InChI: InChI=1S/C24H32ClN3O3/c1-17-4-6-20(27-16-17)14-18(2)28-11-8-21(9-12-28)31-23-7-5-19(15-22(23)25)24(29)26-10-13-30-3/h4-7,15-16,18,21H,8-14H2,1-3H3,(H,26,29)
• InChIKey: FBHCUSITMYUNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[1-(5-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[1-(5-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[1-methyl-2-(5-methyl-2-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): 0.3330897
• LogD (pH = 7.4): 2.09452
• Log P: 3.229048
• 摩尔折射率: 123.8886 cm^3
• 极化性: 47.85959 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: 3.04
• LOG S: -4.99
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8