3-({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase ID: 585567
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O3S/c1-19-18-20-15(11-25-18)16(22)21-7-5-12(6-8-21)9-13-3-2-4-14(10-13)17(23)24/h2-4,10-12H,5-9H2,1H3,(H,19,20)(H,23,24)
• InChIKey: BGSBPCRYRCVAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)benzoic acid
• Synonyms: 3-[(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0697083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4033574
• LogD (pH = 7.4): -0.27161312
• Log P: 2.8462503
• Molar Refractivity: 98.0761 cm^3
• Polarizability: 36.145287 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.07
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5