N-(1-benzylpiperidin-3-yl)-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide

• ChemBase ID: 421001
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1c(N2CCCC2)ccc(n1)OCC(=O)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1)COc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c28-21(17-29-22-11-10-20(24-25-22)27-13-4-5-14-27)23-19-9-6-12-26(16-19)15-18-7-2-1-3-8-18/h1-3,7-8,10-11,19H,4-6,9,12-17H2,(H,23,28)
• InChIKey: WBBCZJDQWYSCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-2-{[6-(1-pyrrolidinyl)-3-pyridazinyl]oxy}acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.4706 cm^3
• Polarizability: 43.33312 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.716646
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.107970245
• LogD (pH = 7.4): 1.662844
• Log P: 2.4242876

供应商提供(Chembridge)

• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -4.09