N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)butanediamide

• ChemBase ID: 563343
• Molecular Formular: C21H39N3O3
• Molecular Mass: 381.55266
• Monoisotopic Mass: 381.29914212
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)CCC(=O)NC1CCCCCC1
• Canonical SMILES: COCCCN(C(=O)CCC(=O)NC1CCCCCC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H39N3O3/c1-23-15-12-19(13-16-23)24(14-7-17-27-2)21(26)11-10-20(25)22-18-8-5-3-4-6-9-18/h18-19H,3-17H2,1-2H3,(H,22,25)
• InChIKey: YTIRVOSHJHEPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)succinamide
• Synonyms: N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)succinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.588024 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.751114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9030248
• LogD (pH = 7.4): -0.14601998
• Log P: 0.94228953
• Molar Refractivity: 108.8467 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.76