N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indole-6-carboxamide

• ChemBase ID: 533706
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N(C(=O)c1cc2[nH]ccc2cc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)[nH]cc2)CC1CCCO1
• InChI: InChI=1S/C23H33N3O3/c1-28-14-12-25-10-7-18(8-11-25)16-26(17-21-3-2-13-29-21)23(27)20-5-4-19-6-9-24-22(19)15-20/h4-6,9,15,18,21,24H,2-3,7-8,10-14,16-17H2,1H3
• InChIKey: CHDNHNXQEOJDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indole-6-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8767435
• LogD (pH = 7.4): 0.78797495
• Log P: 2.2290206
• Molar Refractivity: 115.5836 cm^3
• Polarizability: 45.6042 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.62
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 7