1-[(5-chlorothiophen-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 449871
• Molecular Formular: C22H27ClN2O2S
• Molecular Mass: 418.97998
• Monoisotopic Mass: 418.14817679
• SMILES: C(=O)(c1c(OC2CCN(Cc3sc(cc3)Cl)CC2)cccc1)N1CCCCC1
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27ClN2O2S/c23-21-9-8-18(28-21)16-24-14-10-17(11-15-24)27-20-7-3-2-6-19(20)22(26)25-12-4-1-5-13-25/h2-3,6-9,17H,1,4-5,10-16H2
• InChIKey: UBULDDQVNUZSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(5-chlorothiophen-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[(5-chloro-2-thienyl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5353782
• LogD (pH = 7.4): 4.1134877
• Log P: 4.398134
• Molar Refractivity: 114.4533 cm^3
• Polarizability: 44.339386 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.27
• LOG S: -4.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5