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

• ChemBase编号: 519548
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: C(=O)(N(CCN1CCCCC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C28H39N3O2/c1-29(22-23-30-17-6-3-7-18-30)28(32)25-10-12-26(13-11-25)33-27-15-20-31(21-16-27)19-14-24-8-4-2-5-9-24/h2,4-5,8-13,27H,3,6-7,14-23H2,1H3
• InChIKey: MUDVTSMTBBREJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.892743
• LogD (pH = 7.4): 1.5308489
• Log P: 4.022518
• 摩尔折射率: 136.3728 cm^3
• 极化性: 52.594173 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9