2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-3-methyl-1H-indole

• ChemBase ID: 719734
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-16-20-10-3-4-11-21(20)24-22(16)23(26)25-12-6-7-17(14-25)15-28-19-9-5-8-18(13-19)27-2/h3-5,8-11,13,17,24H,6-7,12,14-15H2,1-2H3
• InChIKey: LGFWXSBXUPHIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-3-methyl-1H-indole
• IUPAC Traditional name: 2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-3-methyl-1H-indole
• Synonyms: 2-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.518092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.80012
• LogD (pH = 7.4): 3.8001199
• Log P: 3.80012
• Molar Refractivity: 110.1016 cm^3
• Polarizability: 43.255173 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.33
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5