N-(3,4-dimethylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase ID: 546058
• Molecular Formular: C24H34N4
• Molecular Mass: 378.55356
• Monoisotopic Mass: 378.27834711
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H34N4/c1-19-8-9-21(16-20(19)2)26-23-7-5-13-28(18-23)24-10-14-27(15-11-24)17-22-6-3-4-12-25-22/h3-4,6,8-9,12,16,23-24,26H,5,7,10-11,13-15,17-18H2,1-2H3
• InChIKey: GPMDVDZQLCUJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3657195
• LogD (pH = 7.4): 1.1775827
• Log P: 3.5721545
• Molar Refractivity: 118.9491 cm^3
• Polarizability: 45.594395 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -4.3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5