1-(1H-indole-5-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 333553
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-25(15-12-18-6-3-2-4-7-18)21-8-5-14-26(17-21)23(27)20-9-10-22-19(16-20)11-13-24-22/h2-4,6-7,9-11,13,16,21,24H,5,8,12,14-15,17H2,1H3
• InChIKey: KWVWXOAXKQRBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-5-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1H-indole-5-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-(1H-indol-5-ylcarbonyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6788592
• LogD (pH = 7.4): 2.2834842
• Log P: 3.8673437
• Molar Refractivity: 110.6142 cm^3
• Polarizability: 43.476986 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -4.62
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5