[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 864951
• Molecular Formular: C25H41N3O
• Molecular Mass: 399.61254
• Monoisotopic Mass: 399.32496295
• SMILES: N1(C(CN(CC2CCN(CC2)CCOC)C/C=C/c2ccccc2)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H41N3O/c1-3-28-16-8-12-25(28)22-27(15-7-11-23-9-5-4-6-10-23)21-24-13-17-26(18-14-24)19-20-29-2/h4-7,9-11,24-25H,3,8,12-22H2,1-2H3/b11-7+
• InChIKey: MXYIWOGWKVHMHF-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(2E)-3-phenylprop-2-en-1-yl]amine
• Synonyms: (2E)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-phenyl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5987446
• LogD (pH = 7.4): -0.509004
• Log P: 3.8060067
• Molar Refractivity: 126.2108 cm^3
• Polarizability: 49.031437 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.68
• LOG S: -1.49
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 9