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

• ChemBase编号: 534391
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(nonc1C)CN(C(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1nonc1C
• InChI: InChI=1S/C23H27N5O3/c1-17-22(26-31-25-17)16-27(2)23(29)18-6-8-20(9-7-18)30-21-10-13-28(14-11-21)15-19-5-3-4-12-24-19/h3-9,12,21H,10-11,13-16H2,1-2H3
• InChIKey: WOSMFVVGKIAPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4068491
• LogD (pH = 7.4): 1.0578578
• Log P: 1.2548062
• 摩尔折射率: 117.8301 cm^3
• 极化性: 44.541706 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.57
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7