1-(5-chloropyridin-2-yl)-4-(2,3-dihydro-1H-indene-5-carbonyl)piperazine

• ChemBase ID: 403049
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)c1cc2c(cc1)CCC2
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H20ClN3O/c20-17-6-7-18(21-13-17)22-8-10-23(11-9-22)19(24)16-5-4-14-2-1-3-15(14)12-16/h4-7,12-13H,1-3,8-11H2
• InChIKey: UMBYOIZQFGCGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-(2,3-dihydro-1H-indene-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-(2,3-dihydro-1H-indene-5-carbonyl)piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-(2,3-dihydro-1H-inden-5-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9657817
• LogD (pH = 7.4): 3.9975715
• Log P: 3.9979932
• Molar Refractivity: 97.321 cm^3
• Polarizability: 36.145615 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -4.1
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2