N-(5-chloro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)propanamide

• ChemBase编号: 826996
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(C(=O)N2CC3N(CC2)CCN(C3)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C18H25ClN4O2/c1-3-17(24)20-16-10-13(19)4-5-15(16)18(25)23-9-8-22-7-6-21(2)11-14(22)12-23/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: NLGZMDOIOXNTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)propanamide
• IUPAC传统名: N-(5-chloro-2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)propanamide
• 别名: N-{5-chloro-2-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.465922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.082981184
• LogD (pH = 7.4): 1.6532006
• Log P: 2.2175353
• 摩尔折射率: 100.9949 cm^3
• 极化性: 38.10303 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3