N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase ID: 833201
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C23H32N4O3/c1-26(23(29)12-10-20-9-11-22(28)25-24-20)16-18-6-5-14-27(17-18)15-13-19-7-3-4-8-21(19)30-2/h3-4,7-9,11,18H,5-6,10,12-17H2,1-2H3,(H,25,28)
• InChIKey: AGXBQAOKQVMAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.51466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6178911
• LogD (pH = 7.4): 0.0013783791
• Log P: 1.4133652
• Molar Refractivity: 118.9474 cm^3
• Polarizability: 45.20852 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.89
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 8