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

• ChemBase编号: 379523
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C(=O)(N(CCN1CCOCC1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCN1CCOCC1
• InChI: InChI=1S/C25H34N4O3/c1-27(14-15-28-16-18-31-19-17-28)25(30)21-5-7-23(8-6-21)32-24-9-12-29(13-10-24)20-22-4-2-3-11-26-22/h2-8,11,24H,9-10,12-20H2,1H3
• InChIKey: NHBDYQCNRBLQPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9202435
• LogD (pH = 7.4): 1.3045734
• Log P: 1.5287898
• 摩尔折射率: 125.8712 cm^3
• 极化性: 48.75617 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.44
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8