1-[(3-methoxyphenyl)methyl]-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 499843
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H29N3O/c1-17-21-10-3-4-11-22(21)25-23(17)14-24-19-8-6-12-26(16-19)15-18-7-5-9-20(13-18)27-2/h3-5,7,9-11,13,19,24-25H,6,8,12,14-16H2,1-2H3
• InChIKey: RCWZHBZHCLPGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-amine
• Synonyms: 1-(3-methoxybenzyl)-N-[(3-methyl-1H-indol-2-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.771383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37499547
• LogD (pH = 7.4): 2.2367597
• Log P: 4.11479
• Molar Refractivity: 111.6173 cm^3
• Polarizability: 44.716656 Å^3
• Polar Surface Area: 40.29 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: 4.56
• LOG S: -3.42
• Polar Surface Area: 40.29 Å^2
• Rotatable Bonds: 5