N-methyl-N-[2-(oxan-4-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 493149
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(=O)(N(CCC1CCOCC1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCC1CCOCC1
• InChI: InChI=1S/C26H35N3O3/c1-28(15-9-21-12-18-31-19-13-21)26(30)22-5-7-24(8-6-22)32-25-10-16-29(17-11-25)20-23-4-2-3-14-27-23/h2-8,14,21,25H,9-13,15-20H2,1H3
• InChIKey: ATGHTLQKTGNOKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8552052
• LogD (pH = 7.4): 2.3200283
• Log P: 2.5170474
• 摩尔折射率: 126.7491 cm^3
• 极化性: 49.071217 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.83
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8