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

• ChemBase编号: 415158
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C(=O)(N(CCN(CC)CC)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCN(CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C)CC
• InChI: InChI=1S/C25H36N4O2/c1-4-28(5-2)19-18-27(3)25(30)21-9-11-23(12-10-21)31-24-13-16-29(17-14-24)20-22-8-6-7-15-26-22/h6-12,15,24H,4-5,13-14,16-20H2,1-3H3
• InChIKey: SKZFFJATXLOGNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4083376
• LogD (pH = 7.4): 0.6437218
• Log P: 2.460906
• 摩尔折射率: 126.2939 cm^3
• 极化性: 48.80071 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.62
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7