(2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide

• ChemBase ID: 421181
• Molecular Formular: C25H39N3O3
• Molecular Mass: 429.59546
• Monoisotopic Mass: 429.29914212
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC)CC1
• Canonical SMILES: CCN(C(=O)/C=C/c1ccc(c(c1)OC)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H39N3O3/c1-5-27(25(29)9-7-20-6-8-23(30-3)24(18-20)31-4)19-21-10-16-28(17-11-21)22-12-14-26(2)15-13-22/h6-9,18,21-22H,5,10-17,19H2,1-4H3/b9-7+
• InChIKey: OHHZMNFAMVFCFR-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7525928
• LogD (pH = 7.4): -0.42615202
• Log P: 2.3321743
• Molar Refractivity: 128.0707 cm^3
• Polarizability: 49.309868 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -2.27
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5