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

• ChemBase编号: 694801
• 分子式: C23H33ClN4O3
• 平均质量: 448.98612
• 单一同位素质量: 448.22411862
• SMILES: n1(nc(cc1C)C)CC(N1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H33ClN4O3/c1-16-13-17(2)28(26-16)15-18(3)27-10-7-20(8-11-27)31-22-6-5-19(14-21(22)24)23(29)25-9-12-30-4/h5-6,13-14,18,20H,7-12,15H2,1-4H3,(H,25,29)
• InChIKey: QZGCTLFZWSPYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-({1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)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): -0.3681393
• LogD (pH = 7.4): 1.3943275
• Log P: 2.4508536
• 摩尔折射率: 134.9481 cm^3
• 极化性: 47.339874 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: 2.65
• LOG S: -5.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8