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

• ChemBase编号: 457272
• 分子式: C22H31ClN4O3
• 平均质量: 434.95954
• 单一同位素质量: 434.20846855
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C(CCn1nccc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C22H31ClN4O3/c1-17(6-14-27-11-3-9-25-27)26-12-7-19(8-13-26)30-21-5-4-18(16-20(21)23)22(28)24-10-15-29-2/h3-5,9,11,16-17,19H,6-8,10,12-15H2,1-2H3,(H,24,28)
• InChIKey: GVVVCBVFBFVWOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0603368
• LogD (pH = 7.4): 0.49284983
• Log P: 2.1798818
• 摩尔折射率: 130.0723 cm^3
• 极化性: 45.65925 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.92
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9