N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 584660
• Molecular Formular: C21H32N4OS
• Molecular Mass: 388.56998
• Monoisotopic Mass: 388.22968266
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H32N4OS/c1-17-19(5-4-6-20(17)24-9-2-3-10-24)22-21(26)25-11-7-18(8-12-25)23-13-15-27-16-14-23/h4-6,18H,2-3,7-16H2,1H3,(H,22,26)
• InChIKey: KHNUSDHOTVMEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.498454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25097948
• LogD (pH = 7.4): 1.5395072
• Log P: 2.7399905
• Molar Refractivity: 117.2131 cm^3
• Polarizability: 43.74858 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.46
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3