4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 406954
• Molecular Formular: C10H17N5OS
• Molecular Mass: 255.33988
• Monoisotopic Mass: 255.11538119
• SMILES: n1c(NC(=O)N2CCC(CC2)CN)snc1C
• Canonical SMILES: NCC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C10H17N5OS/c1-7-12-9(17-14-7)13-10(16)15-4-2-8(6-11)3-5-15/h8H,2-6,11H2,1H3,(H,12,13,14,16)
• InChIKey: PNZCDRPBTHLDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.405914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6124747
• LogD (pH = 7.4): -1.8611801
• Log P: 0.12728995
• Molar Refractivity: 68.7103 cm^3
• Polarizability: 25.118557 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.13
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2