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

• ChemBase ID: 505617
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)nccs1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccs1)NCc1cccnc1
• InChI: InChI=1S/C20H27N5OS/c26-19(23-14-16-3-1-7-21-13-16)17-4-2-9-25(15-17)18-5-10-24(11-6-18)20-22-8-12-27-20/h1,3,7-8,12-13,17-18H,2,4-6,9-11,14-15H2,(H,23,26)
• InChIKey: QTLGBRBGBZYBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7522271
• LogD (pH = 7.4): -0.19881949
• Log P: 1.6036909
• Molar Refractivity: 108.0219 cm^3
• Polarizability: 41.310493 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -1.11
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5