ethyl 4-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 513535
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C20H29N5O4/c1-2-29-20(28)24-9-5-16(6-10-24)23-18(26)12-17-19(27)22-8-11-25(17)14-15-4-3-7-21-13-15/h3-4,7,13,16-17H,2,5-6,8-12,14H2,1H3,(H,22,27)(H,23,26)
• InChIKey: XPSYBYZOZSQLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}piperidine-1-carboxylate
• 别名: ethyl 4-({[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.959669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5414932
• LogD (pH = 7.4): -1.019358
• Log P: -1.0063527
• 摩尔折射率: 106.621 cm^3
• 极化性: 41.493755 Å^3
• 极化表面积: 103.87 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.06
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5