1-{1-[(5-chlorothiophen-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase ID: 776230
• Molecular Formular: C14H21ClN2S
• Molecular Mass: 284.84794
• Monoisotopic Mass: 284.11139736
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1sc(cc1)Cl
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H21ClN2S/c1-11-4-2-3-7-17(11)12-8-16(9-12)10-13-5-6-14(15)18-13/h5-6,11-12H,2-4,7-10H2,1H3
• InChIKey: YNRNJZKWALAKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-chlorothiophen-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC Traditional name: 1-{1-[(5-chlorothiophen-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• Synonyms: 1-{1-[(5-chloro-2-thienyl)methyl]-3-azetidinyl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0483702
• LogD (pH = 7.4): 2.8198774
• Log P: 3.7713923
• Molar Refractivity: 77.7364 cm^3
• Polarizability: 30.908577 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -2.55
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3