N-ethyl-2-[4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 762712
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(C(=O)N2CCN(CC(=O)NCC)CC2)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-3-22-19(26)17-24-13-15-25(16-14-24)20(27)21(9-11-23(2)12-10-21)18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3,(H,22,26)
• InChIKey: BOKDZMHCOSAPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.389451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6531363
• LogD (pH = 7.4): -0.6459479
• Log P: 0.6921522
• 摩尔折射率: 108.1838 cm^3
• 极化性: 41.96159 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5