N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 825103
• Molecular Formular: C23H34FN5O
• Molecular Mass: 415.5473632
• Monoisotopic Mass: 415.27473895
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)CCn1nccc1
• Canonical SMILES: CN(CCN(C(=O)CCn1cccn1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H34FN5O/c1-26(2)15-16-28(23(30)10-14-29-13-6-11-25-29)18-20-7-5-12-27(17-20)19-21-8-3-4-9-22(21)24/h3-4,6,8-9,11,13,20H,5,7,10,12,14-19H2,1-2H3
• InChIKey: FDEDLMAMQZUPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(pyrazol-1-yl)propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2038333
• LogD (pH = 7.4): 0.3209572
• Log P: 2.1712947
• Molar Refractivity: 130.3794 cm^3
• Polarizability: 45.693348 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.26
• LOG S: -2.43
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9