{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol

• ChemBase ID: 404888
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)C)CC1CCCCO1
• InChI: InChI=1S/C23H34N2O2/c1-17-6-7-21-20(13-17)18(2)22(24-21)15-25-10-8-23(16-26,9-11-25)14-19-5-3-4-12-27-19/h6-7,13,19,24,26H,3-5,8-12,14-16H2,1-2H3
• InChIKey: UALDBRJEZANGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• Synonyms: [1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61704886
• LogD (pH = 7.4): 2.3061197
• Log P: 3.6780593
• Molar Refractivity: 111.6806 cm^3
• Polarizability: 44.41372 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.22
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 5