1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase ID: 843580
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C22H32N6O2/c1-17-9-12-26(13-10-17)15-21-23-24-25-28(21)16-22(29)27-11-4-3-8-20(27)18-6-5-7-19(14-18)30-2/h5-7,14,17,20H,3-4,8-13,15-16H2,1-2H3
• InChIKey: KQTDHSILKAMCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• Synonyms: 2-(3-methoxyphenyl)-1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1505677
• LogD (pH = 7.4): 2.0587106
• Log P: 2.099988
• Molar Refractivity: 128.6831 cm^3
• Polarizability: 44.56686 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.89
• LOG S: -2.8
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5