N-[4-(propan-2-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidin-3-amine

• ChemBase ID: 840764
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: N1(Cc2cnccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H27N3/c1-16(2)18-7-9-19(10-8-18)22-20-6-4-12-23(15-20)14-17-5-3-11-21-13-17/h3,5,7-11,13,16,20,22H,4,6,12,14-15H2,1-2H3
• InChIKey: RQSQPNCXGWETIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-(3-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.832665
• LogD (pH = 7.4): 2.5893886
• Log P: 3.6820428
• Molar Refractivity: 98.1286 cm^3
• Polarizability: 37.50617 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.11
• LOG S: -4.13
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4