N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 475059
• Molecular Formular: C26H43N3O4
• Molecular Mass: 461.63732
• Monoisotopic Mass: 461.32535687
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@H]2CN(CC[C@H]2N2CCOCC2)CC(C)C)ccc1OC
• InChI: InChI=1S/C26H43N3O4/c1-20(2)18-28-12-10-23(29-13-15-33-16-14-29)22(19-28)6-8-26(30)27-11-9-21-5-7-24(31-3)25(17-21)32-4/h5,7,17,20,22-23H,6,8-16,18-19H2,1-4H3,(H,27,30)/t22-,23+/m0/s1
• InChIKey: MVHRLZVIZCPZQV-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S*,4R*)-1-isobutyl-4-(4-morpholinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 52.007946 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 15.859715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6751081
• LogD (pH = 7.4): -0.044986308
• Log P: 2.4055226
• Molar Refractivity: 132.5546 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -2.33