2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide

• ChemBase ID: 385403
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: c1(C(=O)NCc2c3c([nH]cc3)ccc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc2c1cc[nH]2)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H33N3O3/c1-32-22-9-10-26(33-21-12-15-30(16-13-21)20-6-2-3-7-20)24(17-22)27(31)29-18-19-5-4-8-25-23(19)11-14-28-25/h4-5,8-11,14,17,20-21,28H,2-3,6-7,12-13,15-16,18H2,1H3,(H,29,31)
• InChIKey: HSHZQTGIZAUUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.564018
• LogD (pH = 7.4): 1.8843733
• Log P: 3.9369628
• Molar Refractivity: 130.5229 cm^3
• Polarizability: 51.489212 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.25
• LOG S: -5.96
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 6