(3R,4R)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 547961
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(C/C(=C/c3occc3)/C)CC2)O)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H30N4O2/c1-18(15-19-5-4-14-28-19)16-24-9-7-20(21(27)17-24)25-10-12-26(13-11-25)22-6-2-3-8-23-22/h2-6,8,14-15,20-21,27H,7,9-13,16-17H2,1H3/b18-15+/t20-,21-/m1/s1
• InChIKey: VNXNOJVRGXLTTM-MVGYQYFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2232485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.261031
• LogD (pH = 7.4): 1.2256545
• Log P: 2.2797024
• Molar Refractivity: 112.8456 cm^3
• Polarizability: 43.018955 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.12
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5