N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 731795
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)Cc1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c1-26(15-11-21-8-2-3-13-25-21)22(28)10-9-19-7-5-14-27(18-19)23(29)16-20-6-4-12-24-17-20/h2-4,6,8,12-13,17,19H,5,7,9-11,14-16,18H2,1H3
• InChIKey: MLWFFCFTDFQOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-methyl-3-[1-(3-pyridinylacetyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.158653
• LogD (pH = 7.4): 1.2819293
• Log P: 1.2836605
• Molar Refractivity: 112.5538 cm^3
• Polarizability: 43.74936 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.52
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8