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

• ChemBase编号: 645766
• 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)N(Cc3cn(nc3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-22(12-14-11-21-23(2)13-14)19(25)15-4-5-18(17(20)10-15)28-16-6-8-24(9-7-16)29(3,26)27/h4-5,10-11,13,16H,6-9,12H2,1-3H3
• InChIKey: QRPLSFOKQUSMRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61860365
• LogD (pH = 7.4): 0.6186831
• Log P: 0.6186841
• 摩尔折射率: 123.0371 cm^3
• 极化性: 43.31001 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -4.01
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5