(3R,4R)-4-(azepan-1-yl)-1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-ol

• ChemBase ID: 708489
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C23H37N3O2/c1-28-23-9-5-4-8-21(23)25-15-10-19(11-16-25)26-17-12-20(22(27)18-26)24-13-6-2-3-7-14-24/h4-5,8-9,19-20,22,27H,2-3,6-7,10-18H2,1H3/t20-,22-/m1/s1
• InChIKey: WKDHBQVPRLSDKM-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1'-(2-methoxyphenyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6549962
• LogD (pH = 7.4): -0.39899734
• Log P: 2.5818708
• Molar Refractivity: 115.6921 cm^3
• Polarizability: 44.945316 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: -3.22
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 3