1-methanesulfonyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 771503
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C18H21N3O4S/c1-26(23,24)21-11-8-14(9-12-21)18(22)20-15-4-6-16(7-5-15)25-17-3-2-10-19-13-17/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,20,22)
• InChIKey: KPIJSUGDOZRMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(methylsulfonyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65479237
• LogD (pH = 7.4): 0.7014923
• Log P: 0.7021299
• 摩尔折射率: 98.6034 cm^3
• 极化性: 38.461166 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4