{[4-(cyclopentyloxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 403640
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N(Cc1ccc(OC2CCCC2)cc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)OC1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C27H39N3O2/c1-31-19-18-29-16-12-25(13-17-29)22-30(21-24-10-14-28-15-11-24)20-23-6-8-27(9-7-23)32-26-4-2-3-5-26/h6-11,14-15,25-26H,2-5,12-13,16-22H2,1H3
• InChIKey: RPOITYHTYRPUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(cyclopentyloxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[4-(cyclopentyloxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 1-[4-(cyclopentyloxy)phenyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4161015
• LogD (pH = 7.4): 0.6907757
• Log P: 4.058905
• Molar Refractivity: 131.2454 cm^3
• Polarizability: 51.471275 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.36
• LOG S: -3.58
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 10