(2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase ID: 556751
• Molecular Formular: C24H38N4O2
• Molecular Mass: 414.58412
• Monoisotopic Mass: 414.29947648
• SMILES: N(C(=O)/C=C/c1ncccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)/C=C/c1ccccn1)CC1CCCN1CC
• InChI: InChI=1S/C24H38N4O2/c1-3-27-14-6-8-23(27)20-28(24(29)10-9-22-7-4-5-13-25-22)19-21-11-15-26(16-12-21)17-18-30-2/h4-5,7,9-10,13,21,23H,3,6,8,11-12,14-20H2,1-2H3/b10-9+
• InChIKey: MOQSAORZZXGJBN-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(2-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.1812162
• LogD (pH = 7.4): -0.81823665
• Log P: 2.073933
• Molar Refractivity: 123.363 cm^3
• Polarizability: 47.75498 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -1.68
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8