(3R,4R)-4-(azepan-1-yl)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-3-ol

• ChemBase ID: 684251
• Molecular Formular: C20H31ClN2O3
• Molecular Mass: 382.92474
• Monoisotopic Mass: 382.20232054
• SMILES: c1(c(c(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C20H31ClN2O3/c1-25-18-8-7-15(19(21)20(18)26-2)13-22-12-9-16(17(24)14-22)23-10-5-3-4-6-11-23/h7-8,16-17,24H,3-6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XDQYRTIZEBYLKM-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(2-chloro-3,4-dimethoxybenzyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8744521
• LogD (pH = 7.4): 0.030636434
• Log P: 2.834791
• Molar Refractivity: 105.6231 cm^3
• Polarizability: 41.57048 Å^3
• Polar Surface Area: 45.17 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: 3.54
• LOG S: -1.96
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3