N-methyl-N-(1-methylpiperidin-4-yl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 623610
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(N(C1CCN(CC1)C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C1CCN(CC1)C
• InChI: InChI=1S/C27H37N3O2/c1-28-17-13-24(14-18-28)29(2)27(31)23-8-10-25(11-9-23)32-26-15-20-30(21-16-26)19-12-22-6-4-3-5-7-22/h3-11,24,26H,12-21H2,1-2H3
• InChIKey: ORCCZRWHRZZAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8480446
• LogD (pH = 7.4): 0.55402637
• Log P: 3.1803136
• 摩尔折射率: 131.6628 cm^3
• 极化性: 50.749287 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.8
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7