N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide

• ChemBase ID: 319790
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: N(C(=O)c1cc2c([nH]cc2)cc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H35N3O2/c1-21-5-2-3-6-25(21)19-30-14-11-22(12-15-30)18-31(20-26-7-4-16-33-26)28(32)24-8-9-27-23(17-24)10-13-29-27/h2-3,5-6,8-10,13,17,22,26,29H,4,7,11-12,14-16,18-20H2,1H3
• InChIKey: SMCVOOZIAQYVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.915638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2214365
• LogD (pH = 7.4): 2.70569
• Log P: 4.5138907
• Molar Refractivity: 134.1939 cm^3
• Polarizability: 52.622517 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -5.4
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 7