({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 687888
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: n1(c(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C26H34N4O/c1-28(21-25-6-4-15-30(25)24-5-3-14-27-19-24)20-23-12-17-29(18-13-23)16-11-22-7-9-26(31-2)10-8-22/h3-10,14-15,19,23H,11-13,16-18,20-21H2,1-2H3
• InChIKey: OLIUOQWALBKTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• Synonyms: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7620666
• LogD (pH = 7.4): 0.2854831
• Log P: 3.9213598
• Molar Refractivity: 138.1736 cm^3
• Polarizability: 50.248108 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.41
• LOG S: -3.1
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8