{1-[4-(4-{[(1-phenylcyclopentyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 577407
• Molecular Formular: C30H41N3O2
• Molecular Mass: 475.66544
• Monoisotopic Mass: 475.31987757
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(c5ccccc5)CCCC4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H41N3O2/c34-22-24-7-6-18-33(21-24)29(35)25-10-12-28(13-11-25)32-19-14-27(15-20-32)31-23-30(16-4-5-17-30)26-8-2-1-3-9-26/h1-3,8-13,24,27,31,34H,4-7,14-23H2
• InChIKey: LACKEPSGQJTDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(4-{[(1-phenylcyclopentyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-(4-{[(1-phenylcyclopentyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• Synonyms: {1-[4-(4-{[(1-phenylcyclopentyl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7948175
• LogD (pH = 7.4): 1.3039166
• Log P: 4.024777
• Molar Refractivity: 143.5954 cm^3
• Polarizability: 55.09445 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -6.47
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7