1-(2,3-dimethyl-1H-indole-7-carbonyl)-N-phenylpiperidin-3-amine

• ChemBase ID: 335275
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(Nc2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-15-16(2)23-21-19(15)11-6-12-20(21)22(26)25-13-7-10-18(14-25)24-17-8-4-3-5-9-17/h3-6,8-9,11-12,18,23-24H,7,10,13-14H2,1-2H3
• InChIKey: ACOYPMDQNLHHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-N-phenylpiperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-N-phenylpiperidin-3-amine
• Synonyms: 1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.084057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7738745
• LogD (pH = 7.4): 3.8223913
• Log P: 3.8230464
• Molar Refractivity: 107.7012 cm^3
• Polarizability: 41.151592 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 4.25
• LOG S: -6.64
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3