1-(2-methoxyphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine

• ChemBase ID: 397645
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(CC(N2CCCC2)CCC1)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-25-21-9-3-2-8-20(21)23-15-10-18(11-16-23)24-14-6-7-19(17-24)22-12-4-5-13-22/h2-3,8-9,18-19H,4-7,10-17H2,1H3
• InChIKey: SVZLCJQIAFVEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• Synonyms: 1'-(2-methoxyphenyl)-3-(1-pyrrolidinyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4887823
• LogD (pH = 7.4): 0.09890514
• Log P: 2.840431
• Molar Refractivity: 105.1722 cm^3
• Polarizability: 40.65547 Å^3
• Polar Surface Area: 18.95 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: 2.9
• LOG S: -2.78
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 3