N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 574993
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C24H27ClN4O2/c1-28(24(31)22-20-4-2-3-5-21(20)23(30)27-26-22)16-18-11-14-29(15-12-18)13-10-17-6-8-19(25)9-7-17/h2-9,18H,10-16H2,1H3,(H,27,30)
• InChIKey: XDJGJACPQHHQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.81702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32188752
• LogD (pH = 7.4): 1.898861
• Log P: 3.440119
• 摩尔折射率: 123.8483 cm^3
• 极化性: 46.78491 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.15
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6