1-[(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 452060
• Molecular Formular: C29H33ClN4O2
• Molecular Mass: 505.05092
• Monoisotopic Mass: 504.229204
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H33ClN4O2/c30-26-7-2-6-25(19-26)29(35)34-12-9-27(10-13-34)36-28-8-1-4-23(18-28)21-32-14-16-33(17-15-32)22-24-5-3-11-31-20-24/h1-8,11,18-20,27H,9-10,12-17,21-22H2
• InChIKey: XIWLROAGPPXJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-(3-{[1-(3-chlorobenzoyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5288259
• LogD (pH = 7.4): 3.265679
• Log P: 3.8228111
• Molar Refractivity: 144.7673 cm^3
• Polarizability: 55.836956 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -3.97
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7