3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 408658
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(C/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C25H39N3O2/c1-26-18-14-23(15-19-26)27(2)25(29)13-10-22-7-5-17-28(20-22)16-4-6-21-8-11-24(30-3)12-9-21/h4,6,8-9,11-12,22-23H,5,7,10,13-20H2,1-3H3/b6-4+
• InChIKey: MRZOBYROKNDFPC-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0341697
• LogD (pH = 7.4): 0.44408146
• Log P: 2.8183372
• Molar Refractivity: 125.9302 cm^3
• Polarizability: 48.64843 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -2.6
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7