N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 326322
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O/c29-23(22-19-8-2-4-10-21(19)26-27-22)25-12-16-6-5-11-28(14-16)15-17-13-24-20-9-3-1-7-18(17)20/h1-4,7-10,13,16,24H,5-6,11-12,14-15H2,(H,25,29)(H,26,27)
• InChIKey: MPVSXAWYIGQMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-{[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267539
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.18110752
• LogD (pH = 7.4): 1.3066398
• Log P: 2.5991027
• Molar Refractivity: 115.5456 cm^3
• Polarizability: 46.031357 Å^3
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.67
• LOG S: -5.28
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5