N-{3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-phenylbutanamide

• ChemBase编号: 432479
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H36N4O/c1-28-17-19-30(20-18-28)24-13-15-29(16-14-24)25-11-6-10-23(21-25)27-26(31)12-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-11,21,24H,5,9,12-20H2,1H3,(H,27,31)
• InChIKey: GYFWNOBNCLUVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-phenylbutanamide
• IUPAC传统名: N-{3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-phenylbutanamide
• 别名: N-{3-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.105553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75744784
• LogD (pH = 7.4): 2.394429
• Log P: 3.9164028
• 摩尔折射率: 130.7747 cm^3
• 极化性: 49.6692 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.86
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7