ethyl 4-{[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 335083
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H24N4O4/c1-2-26-18(25)21-10-7-13(8-11-21)19-9-12-22-17(24)15-6-4-3-5-14(15)16(23)20-22/h3-6,13,19H,2,7-12H2,1H3,(H,20,23)
• InChIKey: ZRAROTOQIPBFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.778676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9503167
• LogD (pH = 7.4): -1.7703464
• Log P: 0.20443757
• 摩尔折射率: 96.3304 cm^3
• 极化性: 36.443905 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.74
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6