N-(propan-2-yl)-1-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase ID: 491305
• Molecular Formular: C22H37N5OS
• Molecular Mass: 419.62708
• Monoisotopic Mass: 419.27188183
• SMILES: c1(ncc(s1)CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)N1CCCC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C22H37N5OS/c1-17(2)24-21(28)18-5-13-26(14-6-18)19-7-11-25(12-8-19)16-20-15-23-22(29-20)27-9-3-4-10-27/h15,17-19H,3-14,16H2,1-2H3,(H,24,28)
• InChIKey: BUMGVJQPZHKMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• Synonyms: N-isopropyl-1'-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.994188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1982105
• LogD (pH = 7.4): -0.22702444
• Log P: 2.1939993
• Molar Refractivity: 120.7554 cm^3
• Polarizability: 46.30127 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -3.5
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 5