3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 783687
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCc1cccnc1
• InChI: InChI=1S/C19H23N3O4S/c1-27(24,25)22-10-7-17(8-11-22)26-18-6-2-5-16(12-18)19(23)21-14-15-4-3-9-20-13-15/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,21,23)
• InChIKey: HJLHOKNBUDPYJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07290249
• LogD (pH = 7.4): 0.14441727
• Log P: 0.14543088
• 摩尔折射率: 102.2753 cm^3
• 极化性: 40.036674 Å^3
• 极化表面积: 88.6 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: 0.97
• LOG S: -1.57
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5