3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase编号: 347560
• 分子式: C19H29ClN2O5S
• 平均质量: 432.96196
• 单一同位素质量: 432.14857072
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCOC(C)C)cc2)Cl)CC1)C
• Canonical SMILES: CC(OCCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H29ClN2O5S/c1-14(2)26-12-4-9-21-19(23)15-5-6-18(17(20)13-15)27-16-7-10-22(11-8-16)28(3,24)25/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,21,23)
• InChIKey: VTSXJPGSLMYFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC传统名: 3-chloro-N-(3-isopropoxypropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(3-isopropoxypropyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.6904955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0290418
• LogD (pH = 7.4): 1.029042
• Log P: 1.0290421
• 摩尔折射率: 109.7007 cm^3
• 极化性: 43.19447 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.59
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7