3-chloro-N-(cyclopropylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 836408
• 分子式: C17H23ClN2O4S
• 平均质量: 386.89352
• 单一同位素质量: 386.10670591
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC3CC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCC1CC1
• InChI: InChI=1S/C17H23ClN2O4S/c1-25(22,23)20-8-6-14(7-9-20)24-16-5-4-13(10-15(16)18)17(21)19-11-12-2-3-12/h4-5,10,12,14H,2-3,6-9,11H2,1H3,(H,19,21)
• InChIKey: SRBXYCUBYWBCNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6878395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0232519
• LogD (pH = 7.4): 1.0232521
• Log P: 1.0232521
• 摩尔折射率: 96.5664 cm^3
• 极化性: 38.08953 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.09
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5