[1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine

• ChemBase ID: 563631
• Molecular Formular: C20H33N3O
• Molecular Mass: 331.49552
• Monoisotopic Mass: 331.26236269
• SMILES: N1(Cc2cc(OCCN3CCCCC3)ccc2)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C20H33N3O/c21-16-19-8-2-5-12-23(19)17-18-7-6-9-20(15-18)24-14-13-22-10-3-1-4-11-22/h6-7,9,15,19H,1-5,8,10-14,16-17,21H2
• InChIKey: CDRUTSJXNLKVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• IUPAC Traditional name: [1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• Synonyms: ({1-[3-(2-piperidin-1-ylethoxy)benzyl]piperidin-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.584885
• LogD (pH = 7.4): -0.8398149
• Log P: 2.7391315
• Molar Refractivity: 100.987 cm^3
• Polarizability: 39.938797 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.96
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 7