1-(3-methylpiperidin-1-yl)-3-{[2-(pyridin-2-yl)ethyl]amino}propan-1-one

• ChemBase ID: 684317
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(C(=O)CCNCCc2ncccc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCCc1ccccn1
• InChI: InChI=1S/C16H25N3O/c1-14-5-4-12-19(13-14)16(20)8-11-17-10-7-15-6-2-3-9-18-15/h2-3,6,9,14,17H,4-5,7-8,10-13H2,1H3
• InChIKey: QODWLWOYAKCMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpiperidin-1-yl)-3-{[2-(pyridin-2-yl)ethyl]amino}propan-1-one
• IUPAC Traditional name: 1-(3-methylpiperidin-1-yl)-3-{[2-(pyridin-2-yl)ethyl]amino}propan-1-one
• Synonyms: 3-(3-methylpiperidin-1-yl)-3-oxo-N-(2-pyridin-2-ylethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9141853
• LogD (pH = 7.4): -0.5653983
• Log P: 1.2031513
• Molar Refractivity: 80.3395 cm^3
• Polarizability: 31.617367 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -1.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6