1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 717649
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)26-20-9-5-7-17(11-20)21(25)18-8-6-10-24(13-18)14-19-12-22-23(4)16(19)3/h5,7,9,11-12,15,18H,6,8,10,13-14H2,1-4H3
• InChIKey: VGSRVIJKAMFPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-isopropoxybenzoyl)piperidine
• Synonyms: {1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84863174
• LogD (pH = 7.4): 2.5830154
• Log P: 3.141033
• Molar Refractivity: 116.3294 cm^3
• Polarizability: 40.192173 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -4.56
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5