3-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 666652
• Molecular Formular: C22H33ClFN3O
• Molecular Mass: 409.9683232
• Monoisotopic Mass: 409.22961859
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(c(cc2)Cl)F)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C22H33ClFN3O/c1-25-12-9-19(10-13-25)26(2)22(28)8-6-17-4-3-11-27(15-17)16-18-5-7-20(23)21(24)14-18/h5,7,14,17,19H,3-4,6,8-13,15-16H2,1-2H3
• InChIKey: UIMALFHAPLLYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-[1-(4-chloro-3-fluorobenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.872158
• LogD (pH = 7.4): 1.5345078
• Log P: 3.1128395
• Molar Refractivity: 114.1696 cm^3
• Polarizability: 44.14236 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -2.87
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6