N-benzyl-2-(4-{4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 319335
• 分子式: C31H38N4O
• 平均质量: 482.65962
• 单一同位素质量: 482.30456186
• SMILES: N1(c2c(C)cccc2)CCN(C2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccc1C)NCc1ccccc1
• InChI: InChI=1S/C31H38N4O/c1-25-7-5-6-10-30(25)35-21-19-34(20-22-35)29-15-17-33(18-16-29)28-13-11-26(12-14-28)23-31(36)32-24-27-8-3-2-4-9-27/h2-14,29H,15-24H2,1H3,(H,32,36)
• InChIKey: QIDUKDWQVJEYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(4-{4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-benzyl-2-(4-{4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: N-benzyl-2-(4-{4-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.764981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2371235
• LogD (pH = 7.4): 3.9896152
• Log P: 5.138712
• 摩尔折射率: 150.1666 cm^3
• 极化性: 56.980633 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.94
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7