N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 823023
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1([nH]nc(c1)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2[nH]nc(c2)C)C)ccc1OC
• InChI: InChI=1S/C21H32N4O2/c1-16-12-18(23-22-16)14-25-10-5-6-19(15-25)24(2)11-9-17-7-8-20(26-3)21(13-17)27-4/h7-8,12-13,19H,5-6,9-11,14-15H2,1-4H3,(H,22,23)
• InChIKey: UARKOGROBWPXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0012386
• LogD (pH = 7.4): 0.29928
• Log P: 2.4521987
• Molar Refractivity: 110.2814 cm^3
• Polarizability: 42.3477 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -2.64
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 6