(2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide

• ChemBase ID: 585717
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/c2cnccc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)/C=C/c1cccnc1
• InChI: InChI=1S/C28H35N3O2/c32-28(10-9-22-5-3-13-29-19-22)31(21-27-8-4-16-33-27)20-23-11-14-30(15-12-23)26-17-24-6-1-2-7-25(24)18-26/h1-3,5-7,9-10,13,19,23,26-27H,4,8,11-12,14-18,20-21H2/b10-9+
• InChIKey: RUGVPLFKQHHTQH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide
• Synonyms: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.110340066
• LogD (pH = 7.4): 1.45145
• Log P: 3.577609
• Molar Refractivity: 133.3898 cm^3
• Polarizability: 51.260048 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -5.06