1-(pyridin-2-yl)-4-[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase ID: 787701
• Molecular Formular: C31H38N4O5
• Molecular Mass: 546.65722
• Monoisotopic Mass: 546.28422034
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4CCN(c5ncccc5)CC4)ccc3)CC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C31H38N4O5/c1-37-27-11-10-26(29(38-2)30(27)39-3)31(36)35-15-12-24(13-16-35)40-25-8-6-7-23(21-25)22-33-17-19-34(20-18-33)28-9-4-5-14-32-28/h4-11,14,21,24H,12-13,15-20,22H2,1-3H3
• InChIKey: MIMAPKJJDQFDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-4-[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(pyridin-2-yl)-4-[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• Synonyms: 1-(2-pyridinyl)-4-(3-{[1-(2,3,4-trimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.4315338
• LogD (pH = 7.4): 3.1936622
• Log P: 3.5068574
• Molar Refractivity: 155.5515 cm^3
• Polarizability: 59.310093 Å^3
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.65
• LOG S: -5.11
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 6