(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

• ChemBase ID: 726248
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nccc(c2)CO)CCC1
• Canonical SMILES: OCc1ccnc(c1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H24N4O/c23-13-15-5-6-19-17(10-15)21-8-1-2-16(12-21)18-20-7-9-22(18)11-14-3-4-14/h5-7,9-10,14,16,23H,1-4,8,11-13H2
• InChIKey: ISTONMHTSAPNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• IUPAC Traditional name: (2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• Synonyms: (2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4124874
• LogD (pH = 7.4): 1.9813211
• Log P: 2.1251826
• Molar Refractivity: 91.3355 cm^3
• Polarizability: 34.38907 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -2.1
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5