2-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 401395
• Molecular Formular: C24H27ClN4
• Molecular Mass: 406.95098
• Monoisotopic Mass: 406.19242456
• SMILES: n1(c(CN2CC(N3Cc4c(CC3)cccc4)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4/c25-21-9-10-24(26-15-21)29-13-4-8-23(29)18-27-12-3-7-22(17-27)28-14-11-19-5-1-2-6-20(19)16-28/h1-2,4-6,8-10,13,15,22H,3,7,11-12,14,16-18H2
• InChIKey: GLFSITKAHALVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.931985
• LogD (pH = 7.4): 3.6883626
• Log P: 5.025563
• Molar Refractivity: 130.3445 cm^3
• Polarizability: 46.301388 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.9
• LOG S: -4.09
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4