N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridazine-4-carboxamide

• ChemBase ID: 717672
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1cnncc1
• Canonical SMILES: CCN(C(=O)c1ccnnc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-2-26(21(27)19-8-10-23-24-14-19)16-18-6-4-11-25(15-18)12-9-17-5-3-7-20(22)13-17/h3,5,7-8,10,13-14,18H,2,4,6,9,11-12,15-16H2,1H3
• InChIKey: IOEJHHHSONVICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridazine-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridazine-4-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridazine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81129044
• LogD (pH = 7.4): 0.92774194
• Log P: 2.1154037
• Molar Refractivity: 107.1391 cm^3
• Polarizability: 39.766342 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -3.03
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7