3-(1-methyl-1H-pyrazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 609181
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: n1n(cc(c1)CCC(=O)N1CCC2(C=Cc3c2cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H23N3O/c1-22-15-16(14-21-22)6-7-19(24)23-12-10-20(11-13-23)9-8-17-4-2-3-5-18(17)20/h2-5,8-9,14-15H,6-7,10-13H2,1H3
• InChIKey: YRPOKNKIUYVRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 1'-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.465439
• LogD (pH = 7.4): 2.4655411
• Log P: 2.4655426
• Molar Refractivity: 108.1019 cm^3
• Polarizability: 36.48939 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -3.96
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3