(2E)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one

• ChemBase ID: 650113
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-26-19-10-8-17(14-20(19)27-2)23-18-7-5-13-24(15-18)21(25)11-9-16-6-3-4-12-22-16/h3-4,6,8-12,14,18,23H,5,7,13,15H2,1-2H3/b11-9+
• InChIKey: QSGINKGDMQWABF-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one
• Synonyms: N-(3,4-dimethoxyphenyl)-1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9916496
• LogD (pH = 7.4): 2.213755
• Log P: 2.2172055
• Molar Refractivity: 106.4919 cm^3
• Polarizability: 40.245617 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -4.76
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4