N,5-dimethyl-N-(oxan-4-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 816465
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)N(C2CCOCC2)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N(C1CCOCC1)C)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O3/c1-19-3-4-24(23(17-19)25(29)27(2)21-9-15-30-16-10-21)31-22-7-13-28(14-8-22)18-20-5-11-26-12-6-20/h3-6,11-12,17,21-22H,7-10,13-16,18H2,1-2H3
• InChIKey: FUCFIMXVQLJPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(oxan-4-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N,5-dimethyl-N-(oxan-4-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N,5-dimethyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32080886
• LogD (pH = 7.4): 1.4416512
• Log P: 2.1217813
• 摩尔折射率: 122.8165 cm^3
• 极化性: 47.153004 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6