1-{5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine

• ChemBase ID: 748835
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCCCC4)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1[nH]c(c(c1)C)C(=O)N1CCCC1c1ccc(s1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H27N3O2S/c1-14-13-15(2)22-19(14)21(26)24-12-6-7-16(24)17-8-9-18(27-17)20(25)23-10-4-3-5-11-23/h8-9,13,16,22H,3-7,10-12H2,1-2H3
• InChIKey: DOSYOVOCQZQPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine
• IUPAC Traditional name: 1-{5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine
• Synonyms: 1-[(5-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3678231
• LogD (pH = 7.4): 3.3678231
• Log P: 3.3678231
• Molar Refractivity: 109.2686 cm^3
• Polarizability: 40.631107 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.46
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3