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

• ChemBase编号: 634551
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O4/c26-19(15-7-10-24(11-8-15)14-16-4-3-13-29-16)22-9-12-25-21(28)18-6-2-1-5-17(18)20(27)23-25/h1-6,13,15H,7-12,14H2,(H,22,26)(H,23,27)
• InChIKey: ABRSIAHXPQDLPI-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-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.749889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0991313
• LogD (pH = 7.4): -0.32827392
• Log P: 0.63224983
• 摩尔折射率: 107.6349 cm^3
• 极化性: 40.352673 Å^3
• 极化表面积: 94.89 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: -0.56
• LOG S: -2.92
• 极化表面积: 100.34 Å^2
• 可自由旋转的化学键: 6