1-(furan-2-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 485672
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(20-22-17-6-2-3-7-18(17)26-20)21-19(24)15-8-10-23(11-9-15)13-16-5-4-12-25-16/h4-5,12,14-15H,2-3,6-11,13H2,1H3,(H,21,24)
• InChIKey: HJQPHKANOYGZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21680422
• LogD (pH = 7.4): 1.9880104
• Log P: 2.9485395
• Molar Refractivity: 102.7308 cm^3
• Polarizability: 39.627323 Å^3
• Polar Surface Area: 58.37 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: 2.2
• LOG S: -3.8
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5