4-methyl-2-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 327062
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H25N3O3/c1-18-23-10-4-5-11-24(23)27(33)30(28-18)17-25(31)29-14-6-9-22(16-29)26(32)21-13-12-19-7-2-3-8-20(19)15-21/h2-5,7-8,10-13,15,22H,6,9,14,16-17H2,1H3
• InChIKey: RUYXJMXBQLNJTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.530428
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1498368
• LogD (pH = 7.4): 3.149837
• Log P: 3.149837
• 摩尔折射率: 127.0884 cm^3
• 极化性: 49.19565 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.69
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4