4-chloro-N-ethyl-2-fluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 402498
• Molecular Formular: C24H30ClFN2O2
• Molecular Mass: 432.9586032
• Monoisotopic Mass: 432.19798411
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(cc(cc1)Cl)F
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1ccc(cc1F)Cl)CC
• InChI: InChI=1S/C24H30ClFN2O2/c1-3-28(24(29)22-10-9-20(25)15-23(22)26)17-19-7-5-12-27(16-19)13-11-18-6-4-8-21(14-18)30-2/h4,6,8-10,14-15,19H,3,5,7,11-13,16-17H2,1-2H3
• InChIKey: NSWVICMGUVEEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethyl-2-fluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-chloro-N-ethyl-2-fluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 4-chloro-N-ethyl-2-fluoro-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6476886
• LogD (pH = 7.4): 3.3089068
• Log P: 4.7592196
• Molar Refractivity: 120.7007 cm^3
• Polarizability: 45.942047 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.62
• LOG S: -4.93
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6