1-(cyclohex-3-en-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 559311
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H28N4OS/c1-16-24-25-22(28-16)19-8-5-9-20(14-19)23-21(27)18-10-12-26(13-11-18)15-17-6-3-2-4-7-17/h2-3,5,8-9,14,17-18H,4,6-7,10-13,15H2,1H3,(H,23,27)
• InChIKey: STKZNTYBLJTDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09495591
• LogD (pH = 7.4): 0.7395192
• Log P: 3.3728247
• Molar Refractivity: 128.3824 cm^3
• Polarizability: 44.2414 Å^3
• Polar Surface Area: 58.12 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: 3.17
• LOG S: -5.65
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5