2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 552613
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: C(=O)(C1CN(C2CCN(c3ncccn3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O/c25-18(22-10-1-2-11-22)16-5-3-12-24(15-16)17-6-13-23(14-7-17)19-20-8-4-9-21-19/h4,8-9,16-17H,1-3,5-7,10-15H2
• InChIKey: GTVYWHGUEDQQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 1'-pyrimidin-2-yl-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2242522
• LogD (pH = 7.4): -0.87228364
• Log P: 1.1385965
• Molar Refractivity: 99.9325 cm^3
• Polarizability: 37.852238 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.54
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3