N-[3-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase ID: 694098
• Molecular Formular: C29H32N4O2
• Molecular Mass: 468.58998
• Monoisotopic Mass: 468.25252628
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(CC2)NCCn2ccc3c2cccc3)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C29H32N4O2/c1-35-28-12-5-3-10-26(28)29(34)31-24-8-6-9-25(21-24)32-18-14-23(15-19-32)30-16-20-33-17-13-22-7-2-4-11-27(22)33/h2-13,17,21,23,30H,14-16,18-20H2,1H3,(H,31,34)
• InChIKey: YKVKYDRVQJPVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[3-(4-{[2-(indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• Synonyms: N-[3-(4-{[2-(1H-indol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5545255
• LogD (pH = 7.4): 2.1365192
• Log P: 4.7834206
• Molar Refractivity: 142.7119 cm^3
• Polarizability: 55.050953 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.95
• LOG S: -6.83
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7