2,2-dimethyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 399795
• Molecular Formular: C20H35N3O2
• Molecular Mass: 349.5108
• Monoisotopic Mass: 349.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C(C)(C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H35N3O2/c1-20(2,3)19(25)22-13-8-17(9-14-22)23-12-6-7-16(15-23)18(24)21-10-4-5-11-21/h16-17H,4-15H2,1-3H3
• InChIKey: CMDMJDVSIWWEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8634582
• LogD (pH = 7.4): -0.56916517
• Log P: 1.5186315
• Molar Refractivity: 100.7973 cm^3
• Polarizability: 39.32225 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.49
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3