ethyl 4-{2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 404304
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1N(CCNC1=O)CC=C(C)C
• InChI: InChI=1S/C19H32N4O4/c1-4-27-19(26)23-10-6-15(7-11-23)21-17(24)13-16-18(25)20-8-12-22(16)9-5-14(2)3/h5,15-16H,4,6-13H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: FMTDIMDJGRXKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.391031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1456214
• LogD (pH = 7.4): -0.19793895
• Log P: -0.1519073
• 摩尔折射率: 103.2835 cm^3
• 极化性: 39.911526 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.55
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5