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

• ChemBase编号: 526324
• 分子式: C20H27ClN4O3
• 平均质量: 406.90638
• 单一同位素质量: 406.17716842
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H27ClN4O3/c1-24-13-15(12-23-24)14-25-8-5-17(6-9-25)28-19-4-3-16(11-18(19)21)20(26)22-7-10-27-2/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,22,26)
• InChIKey: BLDKYLDQQHRXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(1-methyl-1H-pyrazol-4-yl)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): -0.5516376
• LogD (pH = 7.4): 1.1526309
• Log P: 1.6260993
• 摩尔折射率: 121.3117 cm^3
• 极化性: 41.984634 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.41
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7