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

• ChemBase ID: 607386
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: C(=O)(C1CN(C2CCN(c3ncccn3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H32N6O/c1-23-12-14-24(15-13-23)19(27)17-4-2-9-26(16-17)18-5-10-25(11-6-18)20-21-7-3-8-22-20/h3,7-8,17-18H,2,4-6,9-16H2,1H3
• InChIKey: LSGDNJJDFLUFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.2282095
• LogD (pH = 7.4): -1.5584689
• Log P: 0.5799187
• Molar Refractivity: 108.4416 cm^3
• Polarizability: 41.220413 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.28
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3