[(3S,5R)-1-(3-chloro-5-methoxybenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase ID: 699229
• Molecular Formular: C19H29ClN2O4
• Molecular Mass: 384.89756
• Monoisotopic Mass: 384.1815851
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1cc(Cl)cc(c1)OC)C
• InChI: InChI=1S/C19H29ClN2O4/c1-21(4-5-25-2)10-14-6-15(13-23)12-22(11-14)19(24)16-7-17(20)9-18(8-16)26-3/h7-9,14-15,23H,4-6,10-13H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ZMHMRYYZDHNRLM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(3-chloro-5-methoxybenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(3-chloro-5-methoxybenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• Synonyms: ((3S*,5R*)-1-(3-chloro-5-methoxybenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1209004
• LogD (pH = 7.4): -0.6334564
• Log P: 1.1694506
• Molar Refractivity: 103.7131 cm^3
• Polarizability: 39.952347 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.96
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8