3-({[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase ID: 429206
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c(CNC2CCN(c3cc4c(OCO4)cc3)CC2)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC1CCN(CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O2/c1-23(2)20-15(4-3-9-21-20)13-22-16-7-10-24(11-8-16)17-5-6-18-19(12-17)26-14-25-18/h3-6,9,12,16,22H,7-8,10-11,13-14H2,1-2H3
• InChIKey: PVILMXANPCIOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 3-({[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}methyl)-N,N-dimethylpyridin-2-amine
• Synonyms: 3-({[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]amino}methyl)-N,N-dimethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5679775
• LogD (pH = 7.4): 0.8951211
• Log P: 2.5575833
• Molar Refractivity: 103.6077 cm^3
• Polarizability: 39.291706 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.47
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 4