[3-(cyclopropylmethyl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol

• ChemBase ID: 578171
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(N1CC(CC2CC2)(CO)CCC1)c1cnccc1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cccnc1)CC1CC1
• InChI: InChI=1S/C15H22N2O3S/c18-12-15(9-13-4-5-13)6-2-8-17(11-15)21(19,20)14-3-1-7-16-10-14/h1,3,7,10,13,18H,2,4-6,8-9,11-12H2
• InChIKey: VDWKRMLEXFTTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol
• Synonyms: [3-(cyclopropylmethyl)-1-(3-pyridinylsulfonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83394057
• LogD (pH = 7.4): 0.8339553
• Log P: 0.83395547
• Molar Refractivity: 80.5872 cm^3
• Polarizability: 32.30905 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.81
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4