3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 548437
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-13-3-4-14-25)9-8-19-10-16-26(17-11-19)23(29)20-6-5-15-27(18-20)21-7-1-2-12-24-21/h1-2,7,12,19-20H,3-6,8-11,13-18H2
• InChIKey: IBDXMBJAULFTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-[3-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)-1-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2002685
• LogD (pH = 7.4): 2.0363066
• Log P: 2.0799901
• Molar Refractivity: 115.2013 cm^3
• Polarizability: 43.95053 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -4.25
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5