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

• ChemBase编号: 722546
• 分子式: C20H27ClN4O3
• 平均质量: 406.90638
• 单一同位素质量: 406.17716842
• SMILES: n1c([nH]cc1C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H27ClN4O3/c1-14-12-23-19(24-14)13-25-8-5-16(6-9-25)28-18-4-3-15(11-17(18)21)20(26)22-7-10-27-2/h3-4,11-12,16H,5-10,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: XIZSCTGMCKKQEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06864925
• LogD (pH = 7.4): 1.2007062
• Log P: 1.2843059
• 摩尔折射率: 109.2816 cm^3
• 极化性: 41.99674 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.69
• LOG S: -4.44
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7