1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(1H-indol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase ID: 381485
• Molecular Formular: C29H39N5O
• Molecular Mass: 473.65286
• Monoisotopic Mass: 473.31546089
• SMILES: n1(ccc2c1cccc2)CC(NC1CCN(c2ccc(C(=O)N3CCN(CC3)CC)cc2)CC1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C29H39N5O/c1-3-31-18-20-33(21-19-31)29(35)25-8-10-27(11-9-25)32-16-13-26(14-17-32)30-23(2)22-34-15-12-24-6-4-5-7-28(24)34/h4-12,15,23,26,30H,3,13-14,16-22H2,1-2H3
• InChIKey: WOLKZVCQCXVKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(1H-indol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(indol-1-yl)propan-2-yl]piperidin-4-amine
• Synonyms: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[2-(1H-indol-1-yl)-1-methylethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1495175
• LogD (pH = 7.4): 0.84942
• Log P: 3.7677019
• Molar Refractivity: 144.8045 cm^3
• Polarizability: 56.446945 Å^3
• Polar Surface Area: 43.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -4.92
• Polar Surface Area: 43.75 Å^2
• Rotatable Bonds: 6