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

• ChemBase ID: 568711
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/c2ncccc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)/C=C/c1ccccn1
• InChI: InChI=1S/C28H35N3O2/c32-28(11-10-25-8-3-4-14-29-25)31(21-27-9-5-17-33-27)20-22-12-15-30(16-13-22)26-18-23-6-1-2-7-24(23)19-26/h1-4,6-8,10-11,14,22,26-27H,5,9,12-13,15-21H2/b11-10+
• InChIKey: NZQAOCZAKUJUQD-ZHACJKMWSA-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-2-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-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(2-pyridinyl)-N-(tetrahydro-2-furanylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3824359
• LogD (pH = 7.4): 1.6856835
• Log P: 3.8112702
• Molar Refractivity: 132.9427 cm^3
• Polarizability: 51.262383 Å^3
• Polar Surface Area: 45.67 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: 3.4
• LOG S: -5.28
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7