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

• ChemBase编号: 740918
• 分子式: C22H31ClN4O3
• 平均质量: 434.95954
• 单一同位素质量: 434.20846855
• SMILES: n1(ncc(c1)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H31ClN4O3/c1-16(2)27-15-17(13-25-27)14-26-9-6-19(7-10-26)30-21-5-4-18(12-20(21)23)22(28)24-8-11-29-3/h4-5,12-13,15-16,19H,6-11,14H2,1-3H3,(H,24,28)
• InChIKey: HZKBXODGWVFBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-4-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)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): 0.3502745
• LogD (pH = 7.4): 2.0107863
• Log P: 2.3994823
• 摩尔折射率: 130.4791 cm^3
• 极化性: 45.65502 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7