1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 384712
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-20-17(15-5-6-15)16(11-19-20)12-22-10-4-7-18(23,14-22)13-21-8-2-3-9-21/h11,15,23H,2-10,12-14H2,1H3
• InChIKey: XVXTUYFTZGQTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.765954
• LogD (pH = 7.4): -1.5180074
• Log P: 1.0895065
• Molar Refractivity: 104.8004 cm^3
• Polarizability: 36.08103 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -1.74
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5