3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 581912
• 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(Cc3n(ccn3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)Cc1nccn1C
• InChI: InChI=1S/C19H25ClN4O4S/c1-22-11-8-21-18(22)13-23(2)19(25)14-4-5-17(16(20)12-14)28-15-6-9-24(10-7-15)29(3,26)27/h4-5,8,11-12,15H,6-7,9-10,13H2,1-3H3
• InChIKey: YMMCUKOTSWYVMG-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-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 3-chloro-N-methyl-N-[(1-methyl-1H-imidazol-2-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): -0.17952736
• LogD (pH = 7.4): 0.3515256
• Log P: 0.36919653
• 摩尔折射率: 111.3122 cm^3
• 极化性: 43.31721 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: 0.64
• LOG S: -3.68
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5