(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase ID: 722644
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1[nH]c2c(c1C)cccc2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H37N3O2/c1-21-24-9-5-6-10-25(24)28-26(21)20-30(16-17-31-2)18-22-12-14-29(15-13-22)19-23-8-4-7-11-27(23)32-3/h4-11,22,28H,12-20H2,1-3H3
• InChIKey: LPYWMDHZRZQODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• Synonyms: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[(3-methyl-1H-indol-2-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.76665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8784348
• LogD (pH = 7.4): 1.2176085
• Log P: 4.45406
• Molar Refractivity: 132.9943 cm^3
• Polarizability: 52.74985 Å^3
• Polar Surface Area: 40.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -3.62
• Polar Surface Area: 40.73 Å^2
• Rotatable Bonds: 8