4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 581405
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1nonc1C)NCc1cccnc1
• InChI: InChI=1S/C22H26N6O2/c1-16-21(27-30-26-16)15-24-19-8-11-28(12-9-19)20-6-4-18(5-7-20)22(29)25-14-17-3-2-10-23-13-17/h2-7,10,13,19,24H,8-9,11-12,14-15H2,1H3,(H,25,29)
• InChIKey: FKQJEZJSDXLEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5392146
• LogD (pH = 7.4): 0.2510009
• Log P: 0.8323254
• 摩尔折射率: 116.1263 cm^3
• 极化性: 43.15833 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.38
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7