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

• ChemBase ID: 662834
• Molecular Formular: C24H36N4S
• Molecular Mass: 412.63444
• Monoisotopic Mass: 412.26606817
• SMILES: n1c(csc1CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C24H36N4S/c1-19(2)23-18-29-24(26-23)17-27(16-21-6-5-11-25-14-21)15-20-9-12-28(13-10-20)22-7-3-4-8-22/h5-6,11,14,18-20,22H,3-4,7-10,12-13,15-17H2,1-2H3
• InChIKey: WBXOQOUHURINKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7087639
• LogD (pH = 7.4): 1.4640932
• Log P: 4.370404
• Molar Refractivity: 122.067 cm^3
• Polarizability: 47.78146 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -3.31
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7