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

• ChemBase编号: 583652
• 分子式: C17H21ClN4O4S
• 平均质量: 412.89104
• 单一同位素质量: 412.09720385
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3ncc[nH]3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H21ClN4O4S/c1-27(24,25)22-8-4-13(5-9-22)26-15-3-2-12(10-14(15)18)17(23)21-11-16-19-6-7-20-16/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,19,20)(H,21,23)
• InChIKey: OLTRSJRVPYVLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 12.608708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7114507
• LogD (pH = 7.4): -0.103178576
• Log P: -0.07815559
• 摩尔折射率: 101.5188 cm^3
• 极化性: 39.740093 Å^3
• 极化表面积: 104.39 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -4.81
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5