2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propan-2-yl)propanamide

• ChemBase ID: 535258
• Molecular Formular: C19H35N3O
• Molecular Mass: 321.5007
• Monoisotopic Mass: 321.27801276
• SMILES: C(=O)(NC(CC1=CCCN(C1)CCN1CCCC1)C)C(C)(C)C
• Canonical SMILES: CC(CC1=CCCN(C1)CCN1CCCC1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H35N3O/c1-16(20-18(23)19(2,3)4)14-17-8-7-11-22(15-17)13-12-21-9-5-6-10-21/h8,16H,5-7,9-15H2,1-4H3,(H,20,23)
• InChIKey: HWHMCNROEJLOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propan-2-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}propan-2-yl)propanamide
• Synonyms: 2,2-dimethyl-N-{1-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3468444
• LogD (pH = 7.4): 0.18992525
• Log P: 2.438291
• Molar Refractivity: 98.687 cm^3
• Polarizability: 38.30042 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.86
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7