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

• ChemBase ID: 821911
• Molecular Formular: C22H31N5OS
• Molecular Mass: 413.57944
• Monoisotopic Mass: 413.22493164
• SMILES: n1c(csc1C)CNC(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1csc(n1)C
• InChI: InChI=1S/C22H31N5OS/c1-17-25-20(16-29-17)13-24-22(28)19-3-2-10-27(15-19)21-6-11-26(12-7-21)14-18-4-8-23-9-5-18/h4-5,8-9,16,19,21H,2-3,6-7,10-15H2,1H3,(H,24,28)
• InChIKey: NKCHCIGXTGOBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.710443
• LogD (pH = 7.4): -1.7284921
• Log P: 0.95733035
• Molar Refractivity: 116.5812 cm^3
• Polarizability: 45.296837 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: 0.8
• LOG S: -1.6
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6