N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)but-3-enamide

• ChemBase ID: 376559
• Molecular Formular: C20H29FN2O
• Molecular Mass: 332.4554632
• Monoisotopic Mass: 332.22639178
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CC=C
• Canonical SMILES: C=CCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C20H29FN2O/c1-3-7-20(24)23(4-2)16-18-9-6-12-22(15-18)13-11-17-8-5-10-19(21)14-17/h3,5,8,10,14,18H,1,4,6-7,9,11-13,15-16H2,2H3
• InChIKey: SCJUNDRPSQVAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)but-3-enamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)but-3-enamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-butenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.325398
• LogD (pH = 7.4): 2.0500042
• Log P: 3.2997882
• Molar Refractivity: 98.0342 cm^3
• Polarizability: 37.44628 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.25
• LOG S: -3.15
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7