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

• ChemBase ID: 681892
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O2S/c22-18(21-8-1-4-16(21)17-19-7-12-24-17)14-5-9-20(10-6-14)13-15-3-2-11-23-15/h2-3,7,11-12,14,16H,1,4-6,8-10,13H2
• InChIKey: LWAOJUVLWSMPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine
• Synonyms: 1-(2-furylmethyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9067592
• LogD (pH = 7.4): 0.8671795
• Log P: 1.7625955
• Molar Refractivity: 93.4234 cm^3
• Polarizability: 36.115395 Å^3
• Polar Surface Area: 49.58 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: 1.81
• LOG S: -3.27
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4