1-[3-(4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethan-1-one

• ChemBase ID: 681371
• Molecular Formular: C27H28N2O2
• Molecular Mass: 412.52342
• Monoisotopic Mass: 412.21507815
• SMILES: c1(cc(C2CN(CC2)C/C=C/c2ccc(cc2)OC)ccn1)c1cc(C(=O)C)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(C1)c1ccnc(c1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C27H28N2O2/c1-20(30)22-6-3-7-24(17-22)27-18-23(12-14-28-27)25-13-16-29(19-25)15-4-5-21-8-10-26(31-2)11-9-21/h3-12,14,17-18,25H,13,15-16,19H2,1-2H3/b5-4+
• InChIKey: WVCBZZULYCQIMB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone
• Synonyms: 1-[3-(4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.97811
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.029927
• LogD (pH = 7.4): 3.8295312
• Log P: 4.644512
• Molar Refractivity: 126.5002 cm^3
• Polarizability: 49.758793 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -4.52
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7