3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 614999
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: N1(C(=O)CCC2CN(CCCn3nccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C23H34N6O/c30-23(28-18-16-27(17-19-28)22-7-1-2-10-24-22)9-8-21-6-3-12-26(20-21)13-5-15-29-14-4-11-25-29/h1-2,4,7,10-11,14,21H,3,5-6,8-9,12-13,15-20H2
• InChIKey: JVUSMBKSBBKMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2294652
• LogD (pH = 7.4): -0.10893679
• Log P: 2.0193791
• Molar Refractivity: 131.6477 cm^3
• Polarizability: 45.79274 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -3.9
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 8