4-chloro-2-fluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase ID: 373689
• Molecular Formular: C20H22ClFN2O
• Molecular Mass: 360.8528832
• Monoisotopic Mass: 360.14046923
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H22ClFN2O/c21-16-8-9-18(19(22)13-16)20(25)23-17-7-4-11-24(14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,23,25)
• InChIKey: FYWUAJGIDBFYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-chloro-2-fluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• Synonyms: 4-chloro-2-fluoro-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6931777
• LogD (pH = 7.4): 3.4667637
• Log P: 4.291652
• Molar Refractivity: 99.6522 cm^3
• Polarizability: 37.898396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.53
• LOG S: -4.9
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5