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

• ChemBase ID: 409926
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: c1(c([nH]c2c1cc(cc2)C)C)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)[nH]c2c1cc(C)cc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O2/c1-18-8-9-24-22(12-18)23(19(2)26-24)15-27-11-5-10-25(16-27,17-28)14-20-6-4-7-21(13-20)29-3/h4,6-9,12-13,26,28H,5,10-11,14-17H2,1-3H3
• InChIKey: YIGNJQRTZMPWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0547252
• LogD (pH = 7.4): 2.272866
• Log P: 4.459657
• Molar Refractivity: 119.8237 cm^3
• Polarizability: 47.300922 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: -4.29
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 5