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

• ChemBase ID: 581848
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC=C(C)C)CC2)ccc1
• Canonical SMILES: CC(=CCN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C20H26N4OS/c1-14(2)7-10-24-11-8-16(9-12-24)19(25)21-18-6-4-5-17(13-18)20-23-22-15(3)26-20/h4-7,13,16H,8-12H2,1-3H3,(H,21,25)
• InChIKey: UEELNHGSQLBJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14691521
• LogD (pH = 7.4): 1.503396
• Log P: 2.9817092
• Molar Refractivity: 120.639 cm^3
• Polarizability: 41.286457 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: 2.88
• LOG S: -5.26
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5