[(1-cyclopentylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 556946
• Molecular Formular: C27H34N4S
• Molecular Mass: 446.65066
• Monoisotopic Mass: 446.25041811
• SMILES: n1c(csc1CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)c1ccccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1scc(n1)c1ccccc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H34N4S/c1-2-8-24(9-3-1)26-21-32-27(29-26)20-30(19-23-7-6-14-28-17-23)18-22-12-15-31(16-13-22)25-10-4-5-11-25/h1-3,6-9,14,17,21-22,25H,4-5,10-13,15-16,18-20H2
• InChIKey: UXCVXTFOZDJUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26212037
• LogD (pH = 7.4): 2.0361423
• Log P: 5.028587
• Molar Refractivity: 133.0383 cm^3
• Polarizability: 53.34452 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -3.99
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8