3-[(3R,4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 367982
• Molecular Formular: C20H33N3O4
• Molecular Mass: 379.49372
• Monoisotopic Mass: 379.24710655
• SMILES: c1(c(c(ccn1)OC)OC)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C20H33N3O4/c1-25-19-5-7-21-17(20(19)26-2)15-22-8-6-18(16(14-22)4-3-11-24)23-9-12-27-13-10-23/h5,7,16,18,24H,3-4,6,8-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: ZMRONTMYYLVWAT-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8684146
• LogD (pH = 7.4): -0.73163253
• Log P: 0.20318747
• Molar Refractivity: 104.9207 cm^3
• Polarizability: 41.319675 Å^3
• Polar Surface Area: 67.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.28
• LOG S: -1.2
• Polar Surface Area: 67.29 Å^2
• Rotatable Bonds: 8