1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 340755
• Molecular Formular: C20H30N6O3
• Molecular Mass: 402.4906
• Monoisotopic Mass: 402.23793885
• SMILES: n1nn(cn1)CCC(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCn2cnnn2)C)ccc1OC
• InChI: InChI=1S/C20H30N6O3/c1-24(11-8-16-6-7-18(28-2)19(13-16)29-3)17-5-4-10-25(14-17)20(27)9-12-26-15-21-22-23-26/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3
• InChIKey: JUQHSHHKKYEJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.2579963
• LogD (pH = 7.4): -0.6212087
• Log P: 0.8901181
• Molar Refractivity: 123.4585 cm^3
• Polarizability: 42.241184 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.06
• LOG S: -0.86
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 7