N-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 463083
• Molecular Formular: C15H24N4O3S2
• Molecular Mass: 372.50606
• Monoisotopic Mass: 372.12898265
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S2/c1-24(21,22)17-12-4-8-19(9-5-12)15(20)13-10-16-14(23-13)11-18-6-2-3-7-18/h10,12,17H,2-9,11H2,1H3
• InChIKey: IUEBLRLSDIRLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-(1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-4-piperidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0452495
• LogD (pH = 7.4): -1.0452543
• Log P: -0.99210566
• Molar Refractivity: 93.7596 cm^3
• Polarizability: 36.70238 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.65
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4