5-chloro-2-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 523994
• Molecular Formular: C21H22ClN3OS
• Molecular Mass: 399.93688
• Monoisotopic Mass: 399.11721102
• SMILES: n1(c(CN2CC(C(=O)c3c(ccs3)C)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H22ClN3OS/c1-15-8-11-27-21(15)20(26)16-4-2-9-24(13-16)14-18-5-3-10-25(18)19-7-6-17(22)12-23-19/h3,5-8,10-12,16H,2,4,9,13-14H2,1H3
• InChIKey: OLGYMRUNUSMBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 5-chloro-2-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: (1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577812
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.192594
• LogD (pH = 7.4): 4.831028
• Log P: 5.186552
• Molar Refractivity: 121.1681 cm^3
• Polarizability: 42.368675 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.89
• LOG S: -4.8
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5