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

• ChemBase ID: 859252
• Molecular Formular: C25H34FN3O2
• Molecular Mass: 427.5547632
• Monoisotopic Mass: 427.26350556
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cccc(c1)F)CCN(C)C
• InChI: InChI=1S/C25H34FN3O2/c1-27(2)14-15-29(25(30)21-10-6-11-23(26)16-21)18-20-8-7-13-28(17-20)19-22-9-4-5-12-24(22)31-3/h4-6,9-12,16,20H,7-8,13-15,17-19H2,1-3H3
• InChIKey: RYDHEAXFQMDPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1159568
• LogD (pH = 7.4): 1.404635
• Log P: 3.52835
• Molar Refractivity: 124.4114 cm^3
• Polarizability: 47.499382 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.6
• LOG S: -2.67
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7