3-(pyrrolidine-1-carbonyl)-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]piperidine

• ChemBase ID: 514045
• Molecular Formular: C19H30N4OS
• Molecular Mass: 362.5327
• Monoisotopic Mass: 362.2140326
• SMILES: C(=O)(C1CN(C2CCN(Cc3nccs3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C19H30N4OS/c24-19(22-8-1-2-9-22)16-4-3-10-23(14-16)17-5-11-21(12-6-17)15-18-20-7-13-25-18/h7,13,16-17H,1-6,8-12,14-15H2
• InChIKey: UCLIGXNAVPHRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]piperidine
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]piperidine
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1'-(1,3-thiazol-2-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8236785
• LogD (pH = 7.4): -1.5787143
• Log P: 0.948633
• Molar Refractivity: 101.9717 cm^3
• Polarizability: 39.64594 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.92
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4