N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 358498
• Molecular Formular: C22H31N5OS
• Molecular Mass: 413.57944
• Monoisotopic Mass: 413.22493164
• SMILES: n1c(scc1C)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1scc(n1)C
• InChI: InChI=1S/C22H31N5OS/c1-17-16-29-21(25-17)13-24-22(28)19-5-3-9-27(15-19)20-6-10-26(11-7-20)14-18-4-2-8-23-12-18/h2,4,8,12,16,19-20H,3,5-7,9-11,13-15H2,1H3,(H,24,28)
• InChIKey: TZKGDAFHUHWEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6174734
• LogD (pH = 7.4): -1.6672654
• Log P: 0.95733035
• Molar Refractivity: 116.5812 cm^3
• Polarizability: 45.297318 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.29
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6