4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 594525
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: C(=O)(N1CCC(C2CN(CC(C)(C)C)CC2)CC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2,3)14-23-9-5-17(13-23)15-6-10-24(11-7-15)19(25)16-4-8-22-18(21)12-16/h4,8,12,15,17H,5-7,9-11,13-14H2,1-3H3,(H2,21,22)
• InChIKey: GODMLHLTMOHUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 4-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4259038
• LogD (pH = 7.4): -0.8537883
• Log P: 2.1868632
• Molar Refractivity: 103.6162 cm^3
• Polarizability: 39.254086 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.94
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4