3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-5-chloropyridine

• ChemBase ID: 323362
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21ClN2O3/c1-20(9-14-3-4-17-18(7-14)26-13-25-17)5-2-6-23(12-20)19(24)15-8-16(21)11-22-10-15/h3-4,7-8,10-11H,2,5-6,9,12-13H2,1H3
• InChIKey: KLSKLHNVKZLBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-5-chloropyridine
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-5-chloropyridine
• Synonyms: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-5-chloropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.452479
• LogD (pH = 7.4): 3.4525554
• Log P: 3.4525564
• Molar Refractivity: 99.0523 cm^3
• Polarizability: 38.390694 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -5.49
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3