3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase编号: 865614
• 分子式: C19H25ClN4O4S
• 平均质量: 440.9442
• 单一同位素质量: 440.12850398
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCn3nccc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCCn1cccn1
• InChI: InChI=1S/C19H25ClN4O4S/c1-29(26,27)24-12-6-16(7-13-24)28-18-5-4-15(14-17(18)20)19(25)21-8-2-10-23-11-3-9-22-23/h3-5,9,11,14,16H,2,6-8,10,12-13H2,1H3,(H,21,25)
• InChIKey: SMEUQXMOCYXXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(pyrazol-1-yl)propyl]benzamide
• 别名: 3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.6908455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53207916
• LogD (pH = 7.4): 0.5322138
• Log P: 0.53221554
• 摩尔折射率: 122.4822 cm^3
• 极化性: 43.39018 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.62
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7