ethyl 4-(4-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase ID: 616367
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC3c4c(CCC3)cccc4)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C29H38N4O3/c1-2-36-29(35)33-20-18-32(19-21-33)28(34)23-10-12-25(13-11-23)31-16-14-24(15-17-31)30-27-9-5-7-22-6-3-4-8-26(22)27/h3-4,6,8,10-13,24,27,30H,2,5,7,9,14-21H2,1H3
• InChIKey: MZPITJXRPMXQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{4-[4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{4-[4-(1,2,3,4-tetrahydro-1-naphthalenylamino)-1-piperidinyl]benzoyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5681083
• LogD (pH = 7.4): 1.287192
• Log P: 3.7864194
• Molar Refractivity: 143.0027 cm^3
• Polarizability: 54.517773 Å^3
• Polar Surface Area: 65.12 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: 4.87
• LOG S: -6.97
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4