1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase ID: 397342
• Molecular Formular: C23H27ClN4O3
• Molecular Mass: 442.93848
• Monoisotopic Mass: 442.17716842
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C23H27ClN4O3/c24-18-5-3-17(4-6-18)23(11-12-23)22(31)25-14-16-2-1-13-28(15-16)21(30)10-8-19-7-9-20(29)27-26-19/h3-7,9,16H,1-2,8,10-15H2,(H,25,31)(H,27,29)
• InChIKey: SCTOYKXMBMGBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7742113
• LogD (pH = 7.4): 1.7739122
• Log P: 1.7742157
• Molar Refractivity: 119.2911 cm^3
• Polarizability: 45.462353 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -5.43
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7