1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 508843
• Molecular Formular: C23H29N3
• Molecular Mass: 347.49646
• Monoisotopic Mass: 347.23614794
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H29N3/c1-25(15-13-19-8-3-2-4-9-19)22-11-7-14-26(18-22)17-21-16-20-10-5-6-12-23(20)24-21/h2-6,8-10,12,16,22,24H,7,11,13-15,17-18H2,1H3
• InChIKey: UGCGHCYNODRLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77972525
• LogD (pH = 7.4): 2.1595476
• Log P: 4.430749
• Molar Refractivity: 110.1626 cm^3
• Polarizability: 44.106815 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.95
• LOG S: -3.99
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 6