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

• ChemBase ID: 345464
• Molecular Formular: C24H30ClN5
• Molecular Mass: 423.9815
• Monoisotopic Mass: 423.21897367
• SMILES: n1(c(CN(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H30ClN5/c1-28(19-23-6-3-15-30(23)24-26-12-4-13-27-24)17-21-5-2-14-29(18-21)16-11-20-7-9-22(25)10-8-20/h3-4,6-10,12-13,15,21H,2,5,11,14,16-19H2,1H3
• InChIKey: DQEAZIKXOQCWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76129436
• LogD (pH = 7.4): 1.8872132
• Log P: 4.697581
• Molar Refractivity: 135.1836 cm^3
• Polarizability: 47.97702 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.08
• LOG S: -3.94
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8