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

• ChemBase ID: 523144
• Molecular Formular: C23H32N4OS
• Molecular Mass: 412.59138
• Monoisotopic Mass: 412.22968266
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H32N4OS/c1-18-6-7-22(29-18)17-26-12-8-21(9-13-26)27-11-3-5-20(16-27)23(28)25-15-19-4-2-10-24-14-19/h2,4,6-7,10,14,20-21H,3,5,8-9,11-13,15-17H2,1H3,(H,25,28)
• InChIKey: TVJMZIGGPSIEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.442244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6523755
• LogD (pH = 7.4): -0.25262696
• Log P: 2.652743
• Molar Refractivity: 119.4005 cm^3
• Polarizability: 46.17488 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.66
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6