1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 676061
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: N1(C(=O)CCC2CN(Cc3cnccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C23H31N5O/c29-23(28-15-13-27(14-16-28)22-7-1-2-11-25-22)9-8-20-6-4-12-26(18-20)19-21-5-3-10-24-17-21/h1-3,5,7,10-11,17,20H,4,6,8-9,12-16,18-19H2
• InChIKey: AJIHVCICRLGSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5075082
• LogD (pH = 7.4): 1.0688219
• Log P: 2.236639
• Molar Refractivity: 116.2456 cm^3
• Polarizability: 44.481747 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -3.15
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6