2-methyl-4-(3-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 743741
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(Nc2ncccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-22(2,27)12-9-17-6-5-7-18(16-17)21(26)25-14-10-19(11-15-25)24-20-8-3-4-13-23-20/h3-8,13,16,19,27H,9-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: FMVRWPZRGKOLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{3-[4-(pyridin-2-ylamino)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(3-{[4-(2-pyridinylamino)-1-piperidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6049504
• LogD (pH = 7.4): 2.5312421
• Log P: 2.5937157
• Molar Refractivity: 110.0301 cm^3
• Polarizability: 41.223503 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.52
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6