[3-(cyclopropylmethyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase ID: 642468
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(N1CCC(N2CC(CC3CC3)(CO)CCC2)CC1)c1ccncc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)c1ccncc1)CC1CC1
• InChI: InChI=1S/C21H31N3O2/c25-16-21(14-17-2-3-17)8-1-11-24(15-21)19-6-12-23(13-7-19)20(26)18-4-9-22-10-5-18/h4-5,9-10,17,19,25H,1-3,6-8,11-16H2
• InChIKey: VXJUMLZHEZCVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• Synonyms: [3-(cyclopropylmethyl)-1'-isonicotinoyl-1,4'-bipiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0707855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2778125
• LogD (pH = 7.4): -0.97613215
• Log P: 1.1053711
• Molar Refractivity: 102.9588 cm^3
• Polarizability: 39.845295 Å^3
• Polar Surface Area: 56.67 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: 1.0
• LOG S: -2.66
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5