methyl 2-[4-(1-acetylpiperidin-4-yl)-3-methyl-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 598019
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: C1(=O)N(CC(=O)OC)CCN(C1C)C1CCN(C(=O)C)CC1
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H25N3O4/c1-11-15(21)17(10-14(20)22-3)8-9-18(11)13-4-6-16(7-5-13)12(2)19/h11,13H,4-10H2,1-3H3
• InChIKey: AJZULKMMDKACFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(1-acetylpiperidin-4-yl)-3-methyl-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(1-acetylpiperidin-4-yl)-3-methyl-2-oxopiperazin-1-yl]acetate
• 别名: methyl [4-(1-acetylpiperidin-4-yl)-3-methyl-2-oxopiperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6763983
• LogD (pH = 7.4): -1.5021054
• Log P: -1.4166206
• 摩尔折射率: 80.7892 cm^3
• 极化性: 31.6768 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: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.7
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4