N-(2H-1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)cycloheptanamine

• ChemBase ID: 484852
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1(c2OCOc2ccc1)CN(Cc1cnccc1)C1CCCCCC1
• Canonical SMILES: C1CCCC(CC1)N(Cc1cccc2c1OCO2)Cc1cccnc1
• InChI: InChI=1S/C21H26N2O2/c1-2-4-10-19(9-3-1)23(14-17-7-6-12-22-13-17)15-18-8-5-11-20-21(18)25-16-24-20/h5-8,11-13,19H,1-4,9-10,14-16H2
• InChIKey: PDCBAJZMLHBYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)cycloheptanamine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)cycloheptanamine
• Synonyms: (1,3-benzodioxol-4-ylmethyl)cycloheptyl(pyridin-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4390992
• LogD (pH = 7.4): 3.196023
• Log P: 4.288516
• Molar Refractivity: 98.4385 cm^3
• Polarizability: 38.86095 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.4
• LOG S: -3.12
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5