(3R,4R)-4-(azepan-1-yl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-ol

• ChemBase ID: 735702
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C23H37N3O2/c1-28-21-8-6-7-20(17-21)24-14-9-19(10-15-24)26-16-11-22(23(27)18-26)25-12-4-2-3-5-13-25/h6-8,17,19,22-23,27H,2-5,9-16,18H2,1H3/t22-,23-/m1/s1
• InChIKey: QSKMWIRAIOIMDG-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1'-(3-methoxyphenyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7129447
• LogD (pH = 7.4): -0.4309337
• Log P: 2.5818708
• Molar Refractivity: 115.6921 cm^3
• Polarizability: 44.944317 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -2.91
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 3