{1-[1-(4-chloro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase ID: 563270
• Molecular Formular: C21H28ClN3O2
• Molecular Mass: 389.91892
• Monoisotopic Mass: 389.18700483
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-23-19-6-2-5-18(22)17(19)12-20(23)21(27)25-9-3-4-16(13-25)24-10-7-15(14-26)8-11-24/h2,5-6,12,15-16,26H,3-4,7-11,13-14H2,1H3
• InChIKey: YAIFTRDDJXMSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(4-chloro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[1-(4-chloro-1-methylindole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• Synonyms: {1'-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5392664
• LogD (pH = 7.4): 1.2015721
• Log P: 2.3805914
• Molar Refractivity: 109.3679 cm^3
• Polarizability: 42.949497 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -3.15
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3