4-(1-methylpiperidine-2-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 403220
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)C2N(C)CCCC2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-18-10-6-5-9-15(18)17(22)19-11-12-20(16(21)13-19)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
• InChIKey: MYDMEGMZWAAFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidine-2-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(1-methylpiperidine-2-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(1-methyl-2-piperidinyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300991
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9427286
• LogD (pH = 7.4): 0.66231877
• Log P: 0.97571105
• 摩尔折射率: 85.0844 cm^3
• 极化性: 33.059013 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2