N-cyclopropyl-1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 525033
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: C(=O)(C1CN(C2CCN(Cc3sc(cc3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(s1)C)NC1CC1
• InChI: InChI=1S/C20H31N3OS/c1-15-4-7-19(25-15)14-22-11-8-18(9-12-22)23-10-2-3-16(13-23)20(24)21-17-5-6-17/h4,7,16-18H,2-3,5-6,8-14H2,1H3,(H,21,24)
• InChIKey: RTFIFMMZPBIWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(5-methyl-2-thienyl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.822363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6266305
• LogD (pH = 7.4): -0.24313523
• Log P: 2.611507
• Molar Refractivity: 104.156 cm^3
• Polarizability: 40.436066 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -2.97
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5