3-chloro-4-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 704963
• 分子式: C22H31ClN4O3
• 平均质量: 434.95954
• 单一同位素质量: 434.20846855
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C22H31ClN4O3/c1-4-21-25-15(2)19(26-21)14-27-10-7-17(8-11-27)30-20-6-5-16(13-18(20)23)22(28)24-9-12-29-3/h5-6,13,17H,4,7-12,14H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: CFJHVRPDWYLSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.249605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5606216
• LogD (pH = 7.4): 1.4907848
• Log P: 1.9547411
• 摩尔折射率: 118.8997 cm^3
• 极化性: 45.590694 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 2.44
• LOG S: -5.4
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7