1-[(5-chlorothiophen-2-yl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 863624
• Molecular Formular: C16H22ClN3S
• Molecular Mass: 323.88398
• Monoisotopic Mass: 323.1222964
• SMILES: c1(n(ccn1)C(C)C)C1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C16H22ClN3S/c1-12(2)20-10-7-18-16(20)13-5-8-19(9-6-13)11-14-3-4-15(17)21-14/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3
• InChIKey: IMWCLOJUOJJBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[(5-chlorothiophen-2-yl)methyl]-4-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-[(5-chloro-2-thienyl)methyl]-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89650434
• LogD (pH = 7.4): 3.1715908
• Log P: 3.8689206
• Molar Refractivity: 88.7111 cm^3
• Polarizability: 34.524094 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -3.2
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4