3-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 313966
• Molecular Formular: C24H31ClN4O
• Molecular Mass: 426.98214
• Monoisotopic Mass: 426.21863931
• SMILES: N1(C(=O)CCC2CN(Cc3c(Cl)cccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C24H31ClN4O/c25-22-8-2-1-7-21(22)19-27-13-5-6-20(18-27)10-11-24(30)29-16-14-28(15-17-29)23-9-3-4-12-26-23/h1-4,7-9,12,20H,5-6,10-11,13-19H2
• InChIKey: FWAIJFONBIQHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[1-(2-chlorobenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.548219
• LogD (pH = 7.4): 3.147446
• Log P: 4.0583563
• Molar Refractivity: 123.2073 cm^3
• Polarizability: 47.243847 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.61
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6