1-ethyl-3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}piperidine

• ChemBase ID: 732645
• Molecular Formular: C16H31N3
• Molecular Mass: 265.43744
• Monoisotopic Mass: 265.25179801
• SMILES: N1(CC2N(CCC1)CCC2)CC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CN1CCCN2C(C1)CCC2
• InChI: InChI=1S/C16H31N3/c1-2-17-8-3-6-15(12-17)13-18-9-5-11-19-10-4-7-16(19)14-18/h15-16H,2-14H2,1H3
• InChIKey: XXLRJADSHBDTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}piperidine
• IUPAC Traditional name: 1-ethyl-3-{octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}piperidine
• Synonyms: 2-[(1-ethyl-3-piperidinyl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.4690957
• LogD (pH = 7.4): -3.87273
• Log P: 1.4485849
• Molar Refractivity: 83.0337 cm^3
• Polarizability: 32.623676 Å^3
• Polar Surface Area: 9.72 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: -1.87
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3