2-{2-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 679145
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCOCC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-19(15-24-20(26)18-6-2-1-5-17(18)12-21-24)23-7-3-4-16(14-23)13-22-8-10-27-11-9-22/h1-2,5-6,12,16H,3-4,7-11,13-15H2
• InChIKey: JTWICVQMINOBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[3-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.612058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2907166
• LogD (pH = 7.4): 0.32111222
• Log P: 0.64242095
• 摩尔折射率: 104.0192 cm^3
• 极化性: 39.07619 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4