N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 367585
• Molecular Formular: C28H36N4O
• Molecular Mass: 444.61164
• Monoisotopic Mass: 444.28891179
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C28H36N4O/c1-30-21-24(26-10-4-5-11-27(26)30)17-28(33)32(20-23-7-6-14-29-18-23)19-22-12-15-31(16-13-22)25-8-2-3-9-25/h4-7,10-11,14,18,21-22,25H,2-3,8-9,12-13,15-17,19-20H2,1H3
• InChIKey: RTYCBVCBQROSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1-methylindol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(1-methyl-1H-indol-3-yl)-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -5.15

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39591372
• LogD (pH = 7.4): 1.4211626
• Log P: 3.9227512
• Molar Refractivity: 134.1024 cm^3
• Polarizability: 53.097675 Å^3
• Polar Surface Area: 41.37 Å^2