[4-(2-phenoxyethyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl]methanol

• ChemBase ID: 494034
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: n1n(ccc1)CCCN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C20H29N3O2/c24-18-20(10-17-25-19-6-2-1-3-7-19)8-15-22(16-9-20)12-5-14-23-13-4-11-21-23/h1-4,6-7,11,13,24H,5,8-10,12,14-18H2
• InChIKey: GPNSLTYXGHEHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenoxyethyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(2-phenoxyethyl)-1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl]methanol
• Synonyms: {4-(2-phenoxyethyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.363224
• LogD (pH = 7.4): 0.032761846
• Log P: 1.978413
• Molar Refractivity: 111.5759 cm^3
• Polarizability: 39.0033 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.31
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9