(2E)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 693428
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C23H29N3O2S/c1-28-21-8-6-19(7-9-21)24-13-15-25(16-14-24)20-4-2-12-26(18-20)23(27)11-10-22-5-3-17-29-22/h3,5-11,17,20H,2,4,12-16,18H2,1H3/b11-10+
• InChIKey: URHQWFWNDOWJSO-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-methoxyphenyl)-4-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5320926
• LogD (pH = 7.4): 3.2489746
• Log P: 3.7541547
• Molar Refractivity: 119.8075 cm^3
• Polarizability: 45.43843 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.36
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4