[(1-cyclopentylpiperidin-4-yl)methyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 604446
• Molecular Formular: C27H35N5
• Molecular Mass: 429.6003
• Monoisotopic Mass: 429.28924615
• SMILES: n1(c(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ccc1)c1ncccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1ccccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H35N5/c1-2-9-25(8-1)31-17-12-23(13-18-31)20-30(21-24-7-5-14-28-19-24)22-26-10-6-16-32(26)27-11-3-4-15-29-27/h3-7,10-11,14-16,19,23,25H,1-2,8-9,12-13,17-18,20-22H2
• InChIKey: WJYNYKYLGQDOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.688774
• LogD (pH = 7.4): 0.82506007
• Log P: 4.521857
• Molar Refractivity: 141.5252 cm^3
• Polarizability: 51.012123 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: 4.04
• LOG S: -3.29
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8