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

• ChemBase ID: 794375
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H34N4O2/c1-29-23-8-7-20(15-24(23)30-2)26-21-6-4-12-28(18-21)22-9-13-27(14-10-22)17-19-5-3-11-25-16-19/h3,5,7-8,11,15-16,21-22,26H,4,6,9-10,12-14,17-18H2,1-2H3
• InChIKey: ZLGMWTJAGWLSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.367815
• LogD (pH = 7.4): -0.13335568
• Log P: 2.1484973
• Molar Refractivity: 122.3153 cm^3
• Polarizability: 47.057053 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -2.83
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5