1-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase ID: 460052
• Molecular Formular: C24H37N3OS
• Molecular Mass: 415.63508
• Monoisotopic Mass: 415.26573382
• SMILES: s1c(ccc1CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccc(s1)C1CCCC1)NC1CC1
• InChI: InChI=1S/C24H37N3OS/c28-24(25-20-5-6-20)19-9-15-27(16-10-19)21-11-13-26(14-12-21)17-22-7-8-23(29-22)18-3-1-2-4-18/h7-8,18-21H,1-6,9-17H2,(H,25,28)
• InChIKey: RUIXCQYKZMEWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• Synonyms: 1'-[(5-cyclopentyl-2-thienyl)methyl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4197675
• LogD (pH = 7.4): 0.99973243
• Log P: 3.6125987
• Molar Refractivity: 120.7054 cm^3
• Polarizability: 47.07466 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.48
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6