N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 817790
• Molecular Formular: C21H28FN3OS
• Molecular Mass: 389.5299232
• Monoisotopic Mass: 389.19371175
• SMILES: n1c(CC(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)csc1C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H28FN3OS/c1-16-23-19(15-27-16)13-21(26)24(2)14-17-7-10-25(11-8-17)12-9-18-5-3-4-6-20(18)22/h3-6,15,17H,7-14H2,1-2H3
• InChIKey: KXFCPAFKHTULGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1484018
• LogD (pH = 7.4): 1.8924423
• Log P: 3.0623546
• Molar Refractivity: 108.1114 cm^3
• Polarizability: 41.306416 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.96
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7