1-[1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase ID: 535832
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc2c(c1)n(C)cc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-24-12-9-18-7-8-20(16-21(18)24)23(27)25-13-10-19(11-14-25)22(26)15-17-5-3-2-4-6-17/h2-9,12,16,19,22,26H,10-11,13-15H2,1H3
• InChIKey: ADIMAABCJUUIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[1-(1-methylindole-6-carbonyl)piperidin-4-yl]-2-phenylethanol
• Synonyms: 1-{1-[(1-methyl-1H-indol-6-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4452379
• LogD (pH = 7.4): 3.445238
• Log P: 3.445238
• Molar Refractivity: 108.4931 cm^3
• Polarizability: 42.455624 Å^3
• Polar Surface Area: 45.47 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: 2.48
• LOG S: -3.96
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4