methyl 3-(4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 538734
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-26-18(24)7-12-23-15-16(13-20-23)14-21-10-5-17(6-11-21)19(25)22-8-3-2-4-9-22/h13,15,17H,2-12,14H2,1H3
• InChIKey: VEZWGNCFENEBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6994354
• LogD (pH = 7.4): 0.06467863
• Log P: 0.767279
• Molar Refractivity: 111.1967 cm^3
• Polarizability: 38.660255 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -2.67
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7