N-[2-(5-methylthiophen-2-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 613446
• Molecular Formular: C24H34N4OS
• Molecular Mass: 426.61796
• Monoisotopic Mass: 426.24533273
• SMILES: N1(CC(C(=O)NCCc2sc(cc2)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H34N4OS/c1-19-6-7-23(30-19)8-12-26-24(29)21-5-3-13-28(18-21)22-9-14-27(15-10-22)17-20-4-2-11-25-16-20/h2,4,6-7,11,16,21-22H,3,5,8-10,12-15,17-18H2,1H3,(H,26,29)
• InChIKey: RWRFBFINURODJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.913635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6411109
• LogD (pH = 7.4): 0.22438814
• Log P: 2.9414043
• Molar Refractivity: 124.2659 cm^3
• Polarizability: 48.017704 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.09
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7