N-(1H-indazol-5-yl)-4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase ID: 861508
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(N1CCC(CC1)(OC)CC=C)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H22N4O2/c1-3-6-17(23-2)7-9-21(10-8-17)16(22)19-14-4-5-15-13(11-14)12-18-20-15/h3-5,11-12H,1,6-10H2,2H3,(H,18,20)(H,19,22)
• InChIKey: IVMJFWHUSWBNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-5-yl)-4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-5-yl)-4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• Synonyms: 4-allyl-N-1H-indazol-5-yl-4-methoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.113978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5526688
• LogD (pH = 7.4): 1.552682
• Log P: 1.5526905
• Molar Refractivity: 91.689 cm^3
• Polarizability: 35.105743 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.18
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4