(2E)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

• ChemBase ID: 567853
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: N1(CC(CN(C(=O)/C=C/c2ncccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)/C=C/c1ccccn1
• InChI: InChI=1S/C26H34N4O/c31-26(14-13-24-10-4-5-16-28-24)30(19-22-8-6-15-27-18-22)21-23-9-7-17-29(20-23)25-11-2-1-3-12-25/h4-6,8,10,13-16,18,23,25H,1-3,7,9,11-12,17,19-21H2/b14-13+
• InChIKey: TYSYVLZRLZYCPO-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• Synonyms: (2E)-N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(2-pyridinyl)-N-(3-pyridinylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.06072861
• LogD (pH = 7.4): 1.0317813
• Log P: 3.6275194
• Molar Refractivity: 125.7117 cm^3
• Polarizability: 48.718876 Å^3
• Polar Surface Area: 49.33 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: 2.92
• LOG S: -4.53
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7