methyl 4-({[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}methyl)benzoate

• ChemBase ID: 863543
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: C(=O)(Nc1ccc(N2CCC(NCc3ccc(C(=O)OC)cc3)CC2)cc1)C1CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C26H33N3O3/c1-32-26(31)21-8-6-19(7-9-21)18-27-22-14-16-29(17-15-22)24-12-10-23(11-13-24)28-25(30)20-4-2-3-5-20/h6-13,20,22,27H,2-5,14-18H2,1H3,(H,28,30)
• InChIKey: KYRDMOZVEBNHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}methyl)benzoate
• Synonyms: methyl 4-{[(1-{4-[(cyclopentylcarbonyl)amino]phenyl}-4-piperidinyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1863931
• LogD (pH = 7.4): 2.3156588
• Log P: 4.359642
• Molar Refractivity: 128.7451 cm^3
• Polarizability: 48.84117 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -6.33
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7