8-chloro-2-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 536185
• Molecular Formular: C19H24ClN3
• Molecular Mass: 329.86696
• Monoisotopic Mass: 329.16587546
• SMILES: n1c2c(Cl)cccc2ccc1CN1CCC(N2CCCC2)CC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H24ClN3/c20-18-5-3-4-15-6-7-16(21-19(15)18)14-22-12-8-17(9-13-22)23-10-1-2-11-23/h3-7,17H,1-2,8-14H2
• InChIKey: YOPUATCDTYDACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-chloro-2-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}quinoline
• Synonyms: 8-chloro-2-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5313984
• LogD (pH = 7.4): 0.3013788
• Log P: 3.1904173
• Molar Refractivity: 95.7967 cm^3
• Polarizability: 38.876656 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -3.07
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3