3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 521982
• Molecular Formular: C23H29ClFN3O
• Molecular Mass: 417.9472632
• Monoisotopic Mass: 417.19831846
• SMILES: c1(CN2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(F)cccc1Cl
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1c(F)cccc1Cl)CCc1ccccn1
• InChI: InChI=1S/C23H29ClFN3O/c1-27(15-12-19-7-2-3-13-26-19)23(29)11-10-18-6-5-14-28(16-18)17-20-21(24)8-4-9-22(20)25/h2-4,7-9,13,18H,5-6,10-12,14-17H2,1H3
• InChIKey: YKOKHINEZYKUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592403
• LogD (pH = 7.4): 3.6028259
• Log P: 3.9113185
• Molar Refractivity: 115.3514 cm^3
• Polarizability: 44.651993 Å^3
• Polar Surface Area: 36.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.45
• Polar Surface Area: 36.44 Å^2