1-ethyl-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]piperidine

• ChemBase ID: 419382
• Molecular Formular: C17H33N3
• Molecular Mass: 279.46402
• Monoisotopic Mass: 279.26744807
• SMILES: N1(C2CCN(CC2)CC)CC(CN2CCCC2)CCC1
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C17H33N3/c1-2-18-12-7-17(8-13-18)20-11-5-6-16(15-20)14-19-9-3-4-10-19/h16-17H,2-15H2,1H3
• InChIKey: HPXFJKXNTJOCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]piperidine
• IUPAC Traditional name: 1-ethyl-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]piperidine
• Synonyms: 1'-ethyl-3-(1-pyrrolidinylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -6.520686
• LogD (pH = 7.4): -3.3098044
• Log P: 1.5085446
• Molar Refractivity: 87.8991 cm^3
• Polarizability: 34.4698 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -1.94
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4