N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 714030
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(Cc2cnccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C22H30N4O/c1-25(15-11-21-8-2-3-13-24-21)22(27)10-9-19-7-5-14-26(17-19)18-20-6-4-12-23-16-20/h2-4,6,8,12-13,16,19H,5,7,9-11,14-15,17-18H2,1H3
• InChIKey: RBBABVISSYOABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9741828
• LogD (pH = 7.4): 0.82043403
• Log P: 1.9468995
• Molar Refractivity: 108.1733 cm^3
• Polarizability: 42.235275 Å^3
• Polar Surface Area: 49.33 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: 1.29
• LOG S: -2.78
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8