2-(4-{1-[1-(propan-2-yl)piperidin-4-yl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase ID: 836030
• Molecular Formular: C21H35N5
• Molecular Mass: 357.5361
• Monoisotopic Mass: 357.28924615
• SMILES: N1(CC(C2CCN(c3ncccn3)CC2)CC1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCC(C1)C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C21H35N5/c1-17(2)24-14-7-20(8-15-24)26-13-6-19(16-26)18-4-11-25(12-5-18)21-22-9-3-10-23-21/h3,9-10,17-20H,4-8,11-16H2,1-2H3
• InChIKey: DGOZREMHTSQXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[1-(propan-2-yl)piperidin-4-yl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-{4-[1-(1-isopropylpiperidin-4-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{4-[1-(1-isopropyl-4-piperidinyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3190289
• LogD (pH = 7.4): -1.263658
• Log P: 2.3822162
• Molar Refractivity: 109.4025 cm^3
• Polarizability: 41.862553 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.31
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3