2-chloro-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-fluoro-N-methylbenzamide

• ChemBase ID: 448180
• Molecular Formular: C22H25Cl2FN2O
• Molecular Mass: 423.3511032
• Monoisotopic Mass: 422.13279701
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(cc(cc1)F)Cl
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1Cl)F)C
• InChI: InChI=1S/C22H25Cl2FN2O/c1-26(22(28)20-7-6-19(25)14-21(20)24)15-17-9-12-27(13-10-17)11-8-16-2-4-18(23)5-3-16/h2-7,14,17H,8-13,15H2,1H3
• InChIKey: VNWVWTJMIHTKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9046775
• LogD (pH = 7.4): 3.481631
• Log P: 5.1225705
• Molar Refractivity: 114.3925 cm^3
• Polarizability: 43.4725 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.88
• LOG S: -5.59
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6