3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase ID: 569427
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1nn(cn1)CCCN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC1(CCCN(C1)CCCn1cnnn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N5O2/c1-18(11-15-4-5-16-17(10-15)25-14-24-16)6-2-7-22(12-18)8-3-9-23-13-19-20-21-23/h4-5,10,13H,2-3,6-9,11-12,14H2,1H3
• InChIKey: GIMYOUCCAYCLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(1H-tetrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0870204
• LogD (pH = 7.4): 0.3632628
• Log P: 2.2262619
• Molar Refractivity: 107.8937 cm^3
• Polarizability: 36.519535 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.42
• LOG S: -3.39
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 6