N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase ID: 689204
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: n1c(sc(c1)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3OS/c1-16-23-13-19(27-16)15-25-11-5-6-17(14-25)12-24-22(26)21-10-4-8-18-7-2-3-9-20(18)21/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H,24,26)
• InChIKey: ZPZFJMTUNHZWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC Traditional name: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• Synonyms: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5881304
• LogD (pH = 7.4): 2.3620553
• Log P: 3.2047725
• Molar Refractivity: 110.6994 cm^3
• Polarizability: 43.496548 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.83
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5