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

• ChemBase ID: 574993
• Molecular Formular: C24H27ClN4O2
• Molecular Mass: 438.94978
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.81702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32188752
• LogD (pH = 7.4): 1.898861
• Log P: 3.440119
• Molar Refractivity: 123.8483 cm^3
• Polarizability: 46.78491 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -5.15
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6