5-{1-[1-(propan-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 343152
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-12(2)20-10-7-13(8-11-20)18(23)21-9-3-4-14(21)15-5-6-16(24-15)17(19)22/h5-6,12-14H,3-4,7-11H2,1-2H3,(H2,19,22)
• InChIKey: SVMZDMQFOPRVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[1-(propan-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(1-isopropylpiperidine-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-isopropylpiperidin-4-yl)carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5722173
• LogD (pH = 7.4): -0.16329062
• Log P: 1.7630713
• Molar Refractivity: 96.7292 cm^3
• Polarizability: 37.064365 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.2
• LOG S: -3.23
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4