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

• ChemBase ID: 328729
• Molecular Formular: C35H45N5O2
• Molecular Mass: 567.7641
• Monoisotopic Mass: 567.35732571
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C35H45N5O2/c41-35(32-10-12-33(13-11-32)39-17-2-1-3-18-39)40-19-5-7-31(27-40)28-42-34-14-8-29(9-15-34)25-37-20-22-38(23-21-37)26-30-6-4-16-36-24-30/h4,6,8-16,24,31H,1-3,5,7,17-23,25-28H2
• InChIKey: RWUFYEKNXAQYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3392658
• LogD (pH = 7.4): 4.0975266
• Log P: 4.679334
• Molar Refractivity: 171.2523 cm^3
• Polarizability: 65.45104 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.35
• LOG S: -5.03
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 9