methyl 3-[(3S,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 447167
• Molecular Formular: C23H40N2O3
• Molecular Mass: 392.5753
• Monoisotopic Mass: 392.30389315
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)C/C=C(/CCC=C(C)C)\C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C23H40N2O3/c1-19(2)6-5-7-20(3)10-12-24-13-11-22(25-14-16-28-17-15-25)21(18-24)8-9-23(26)27-4/h6,10,21-22H,5,7-9,11-18H2,1-4H3/b20-10+/t21-,22+/m0/s1
• InChIKey: NTOFHKOCEPRSCY-VGDQEEJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9528725
• LogD (pH = 7.4): 1.2641083
• Log P: 3.2135487
• Molar Refractivity: 117.4874 cm^3
• Polarizability: 45.66513 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -2.85
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9