{1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 657873
• Molecular Formular: C20H24N2OS
• Molecular Mass: 340.48236
• Monoisotopic Mass: 340.1609344
• SMILES: n1(c2c(cc1)cc(CN1CCC(C(c3sccc3)O)CC1)cc2)C
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C20H24N2OS/c1-21-9-6-17-13-15(4-5-18(17)21)14-22-10-7-16(8-11-22)20(23)19-3-2-12-24-19/h2-6,9,12-13,16,20,23H,7-8,10-11,14H2,1H3
• InChIKey: VDZILAYETSUTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: {1-[(1-methylindol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• Synonyms: {1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8167715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7955764
• LogD (pH = 7.4): 2.5370817
• Log P: 3.7128625
• Molar Refractivity: 100.2989 cm^3
• Polarizability: 39.866936 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -3.45
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 4