N'-cycloheptyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)butanediamide

• ChemBase ID: 623251
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N(Cc1cnccc1)CC=C)CCC(=O)NC1CCCCCC1
• Canonical SMILES: C=CCN(C(=O)CCC(=O)NC1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c1-2-14-23(16-17-8-7-13-21-15-17)20(25)12-11-19(24)22-18-9-5-3-4-6-10-18/h2,7-8,13,15,18H,1,3-6,9-12,14,16H2,(H,22,24)
• InChIKey: DUFYWSQNGZRFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)succinamide
• Synonyms: N-allyl-N'-cycloheptyl-N-(pyridin-3-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.616882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.068287
• LogD (pH = 7.4): 2.1395402
• Log P: 2.1405497
• Molar Refractivity: 99.1051 cm^3
• Polarizability: 38.49501 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -2.58
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8