{1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 443810
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: n1c(cc([nH]1)CN1CC(CC=C)(CO)CCC1)C1CC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H25N3O/c1-2-6-16(12-20)7-3-8-19(11-16)10-14-9-15(18-17-14)13-4-5-13/h2,9,13,20H,1,3-8,10-12H2,(H,17,18)
• InChIKey: YGEPYDLFHFBCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: {3-allyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3709388
• LogD (pH = 7.4): 1.3692327
• Log P: 1.9477121
• Molar Refractivity: 82.1888 cm^3
• Polarizability: 31.43985 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -1.84
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6