N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpiperidin-4-amine

• ChemBase ID: 322594
• Molecular Formular: C14H29N3O
• Molecular Mass: 255.39956
• Monoisotopic Mass: 255.23106256
• SMILES: N1(CC(CN(C2CCNCC2)C)CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CN(C1CCNCC1)C
• InChI: InChI=1S/C14H29N3O/c1-16(14-3-6-15-7-4-14)11-13-5-8-17(12-13)9-10-18-2/h13-15H,3-12H2,1-2H3
• InChIKey: NJKPXUSHGYKGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpiperidin-4-amine
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpiperidin-4-amine
• Synonyms: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -8.057469
• LogD (pH = 7.4): -4.91812
• Log P: -0.12865292
• Molar Refractivity: 76.7573 cm^3
• Polarizability: 30.336775 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -0.29
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 6