N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide

• ChemBase ID: 479360
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1cc2[nH]ccc2cc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccc2c(c1)[nH]cc2)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-26-14-5-8-20(17-26)18-27(15-12-19-6-3-2-4-7-19)24(28)22-10-9-21-11-13-25-23(21)16-22/h2-4,6-7,9-11,13,16,20,25H,5,8,12,14-15,17-18H2,1H3
• InChIKey: BCPVHBOOWWSKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide
• Synonyms: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8229939
• LogD (pH = 7.4): 2.4973388
• Log P: 3.9120982
• Molar Refractivity: 115.5542 cm^3
• Polarizability: 45.40589 Å^3
• Polar Surface Area: 39.34 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: 4.43
• LOG S: -4.61
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6