1-(pyrimidin-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-amine

• ChemBase ID: 504190
• Molecular Formular: C19H27N5S
• Molecular Mass: 357.51618
• Monoisotopic Mass: 357.19871689
• SMILES: c1(N2CCC(NC3CN(Cc4sccc4)CCC3)CC2)ncccn1
• Canonical SMILES: C1CN(CC(C1)NC1CCN(CC1)c1ncccn1)Cc1cccs1
• InChI: InChI=1S/C19H27N5S/c1-4-17(14-23(10-1)15-18-5-2-13-25-18)22-16-6-11-24(12-7-16)19-20-8-3-9-21-19/h2-3,5,8-9,13,16-17,22H,1,4,6-7,10-12,14-15H2
• InChIKey: UYHIVOKVZFMPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-amine
• IUPAC Traditional name: 1-(pyrimidin-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-amine
• Synonyms: N-(1-pyrimidin-2-ylpiperidin-4-yl)-1-(2-thienylmethyl)piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5068749
• LogD (pH = 7.4): -0.09266438
• Log P: 2.601887
• Molar Refractivity: 103.9861 cm^3
• Polarizability: 39.77372 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.12
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5