4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]-3-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 619279
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-15-19(25)23(17-6-4-3-5-7-17)13-12-22(15)20(26)16-8-10-21(11-9-16)18(24)14-27-2/h3-7,15-16H,8-14H2,1-2H3
• InChIKey: HQYBAHIIYSKIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]-3-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]-3-methyl-1-phenylpiperazin-2-one
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-3-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.319403
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13005269
• LogD (pH = 7.4): 0.130053
• Log P: 0.130053
• 摩尔折射率: 100.7129 cm^3
• 极化性: 38.99122 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4