N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 503813
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: N1(c2cc(c3ncsc3)ccc2)CCC(N[C@H]2[C@@H](COC)CCC2)CC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC1CCN(CC1)c1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H29N3OS/c1-25-13-17-5-3-7-20(17)23-18-8-10-24(11-9-18)19-6-2-4-16(12-19)21-14-26-15-22-21/h2,4,6,12,14-15,17-18,20,23H,3,5,7-11,13H2,1H3/t17-,20-/m1/s1
• InChIKey: ILYQILZXABAJAH-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13903514
• LogD (pH = 7.4): 0.44000456
• Log P: 3.3845956
• Molar Refractivity: 108.0815 cm^3
• Polarizability: 43.062687 Å^3
• Polar Surface Area: 37.39 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: 3.59
• LOG S: -3.97
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6