(3-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase ID: 319165
• Molecular Formular: C18H25ClN4OS
• Molecular Mass: 380.9353
• Monoisotopic Mass: 380.14376012
• SMILES: c1(C2CN(C(=O)c3sc(cc3)Cl)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C18H25ClN4OS/c1-21(2)9-4-11-22-12-8-20-17(22)14-5-3-10-23(13-14)18(24)15-6-7-16(19)25-15/h6-8,12,14H,3-5,9-11,13H2,1-2H3
• InChIKey: YCBFZRGTWZCDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: 3-(2-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3966315
• LogD (pH = 7.4): 0.4167959
• Log P: 2.686645
• Molar Refractivity: 102.6033 cm^3
• Polarizability: 39.327488 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.82
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6