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

• ChemBase ID: 645613
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncccn3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C20H31N5O/c26-20(24-10-1-2-11-24)17-5-3-12-25(15-17)18-6-13-23(14-7-18)16-19-21-8-4-9-22-19/h4,8-9,17-18H,1-3,5-7,10-16H2
• InChIKey: NYONNRAWACDJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8951151
• LogD (pH = 7.4): -1.8048439
• Log P: 0.7375248
• Molar Refractivity: 103.6113 cm^3
• Polarizability: 40.077053 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -2.9
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4