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

• ChemBase ID: 498757
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: c1(c([nH]c2c1cc(cc2)C)C)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c(C)[nH]c2c1cc(C)cc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N2O2/c1-18-4-9-24-22(14-18)23(19(2)26-24)16-27-12-10-25(17-28,11-13-27)15-20-5-7-21(29-3)8-6-20/h4-9,14,26,28H,10-13,15-17H2,1-3H3
• InChIKey: CEZKRYPUYODFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89918315
• LogD (pH = 7.4): 2.118691
• Log P: 4.30375
• Molar Refractivity: 119.9777 cm^3
• Polarizability: 47.300323 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.5
• LOG S: -4.23
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 5