[3-(2-methoxyethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl]methanol

• ChemBase ID: 487293
• Molecular Formular: C13H25N5O2
• Molecular Mass: 283.3699
• Monoisotopic Mass: 283.20082507
• SMILES: n1nn(cn1)CCCN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C13H25N5O2/c1-20-9-5-13(11-19)4-2-6-17(10-13)7-3-8-18-12-14-15-16-18/h12,19H,2-11H2,1H3
• InChIKey: WNRPVWDPBWQWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl]methanol
• Synonyms: {3-(2-methoxyethyl)-1-[3-(1H-tetrazol-1-yl)propyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8668475
• LogD (pH = 7.4): -2.3397334
• Log P: -0.60509884
• Molar Refractivity: 90.4864 cm^3
• Polarizability: 29.560522 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.13
• LOG S: -1.46
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 8