2-[4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 533575
• Molecular Formular: C27H45N3O2
• Molecular Mass: 443.6651
• Monoisotopic Mass: 443.3511777
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCCO)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C27H45N3O2/c31-19-20-32-27-12-10-24(11-13-27)21-29(18-17-28-14-4-1-5-15-28)22-25-7-6-16-30(23-25)26-8-2-3-9-26/h10-13,25-26,31H,1-9,14-23H2
• InChIKey: QHCRHTOIZKXHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]ethanol
• Synonyms: 2-[4-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.969006
• LogD (pH = 7.4): -0.92985404
• Log P: 3.8195455
• Molar Refractivity: 134.1008 cm^3
• Polarizability: 52.71197 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.56
• LOG S: -2.78
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 11