N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 499369
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H26N4O3/c1-13(2)22-10-7-14(8-11-22)17(24)20-9-12-23-19(26)16-6-4-3-5-15(16)18(25)21-23/h3-6,13-14H,7-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: TTWFRVOQHPHTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.767525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.75345
• LogD (pH = 7.4): -1.4369977
• Log P: 0.620913
• 摩尔折射率: 99.7988 cm^3
• 极化性: 37.55361 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5