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

• ChemBase ID: 363718
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: n1n(ccc1)CCCN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)CCCn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O/c24-18-20(9-8-19-6-2-1-3-7-19)10-16-22(17-11-20)13-5-15-23-14-4-12-21-23/h1-4,6-7,12,14,24H,5,8-11,13,15-18H2
• InChIKey: LXSHGOLBKZIODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1052065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7187123
• LogD (pH = 7.4): 0.5877196
• Log P: 2.6593127
• Molar Refractivity: 110.0833 cm^3
• Polarizability: 38.262043 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.55
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8