(3S,4R)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3-methoxypiperidin-4-amine

• ChemBase ID: 604064
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1cccc(c1OCCn1cncc1)OC
• InChI: InChI=1S/C19H28N4O3/c1-24-17-5-3-4-15(12-23-8-6-16(20)18(13-23)25-2)19(17)26-11-10-22-9-7-21-14-22/h3-5,7,9,14,16,18H,6,8,10-13,20H2,1-2H3/t16-,18+/m1/s1
• InChIKey: REJRAOWWWGTUNR-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.997217
• LogD (pH = 7.4): -1.6922901
• Log P: 0.6702366
• Molar Refractivity: 100.6977 cm^3
• Polarizability: 39.440437 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -1.05
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8