3-(1-methylpiperidin-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase ID: 697498
• Molecular Formular: C15H26N4OS
• Molecular Mass: 310.45814
• Monoisotopic Mass: 310.18273247
• SMILES: c1(c(snn1)CNC(=O)CCC1N(C)CCCC1)C(C)C
• Canonical SMILES: O=C(NCc1snnc1C(C)C)CCC1CCCCN1C
• InChI: InChI=1S/C15H26N4OS/c1-11(2)15-13(21-18-17-15)10-16-14(20)8-7-12-6-4-5-9-19(12)3/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: WJSVCOWPDAAISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.01
• LOG S: -3.18
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.046467
• LogD (pH = 7.4): 0.23069508
• Log P: 2.3412359
• Molar Refractivity: 86.5458 cm^3
• Polarizability: 33.133453 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.117825
• H Acceptors: 4
• H Donor: 1