(3R,4R)-4-(azepan-1-yl)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-ol

• ChemBase ID: 736112
• Molecular Formular: C20H31ClN2O3
• Molecular Mass: 382.92474
• Monoisotopic Mass: 382.20232054
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: COc1c(CN2CC[C@H]([C@@H](C2)O)N2CCCCCC2)cc(cc1OC)Cl
• InChI: InChI=1S/C20H31ClN2O3/c1-25-19-12-16(21)11-15(20(19)26-2)13-22-10-7-17(18(24)14-22)23-8-5-3-4-6-9-23/h11-12,17-18,24H,3-10,13-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: MFJIWCAEGPOFKX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(5-chloro-2,3-dimethoxybenzyl)-3-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.04
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 3.77

JChem

• Molar Refractivity: 105.6231 cm^3
• Polarizability: 41.540775 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.22432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8369101
• LogD (pH = 7.4): 0.050450806
• Log P: 2.834791