1-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 522447
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: c1(c(nn(c1)C)C)CNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1cn(nc1C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-19(14-25(2)24-17)13-23-12-18-7-8-21(28-3)22(11-18)29-16-20(27)15-26-9-5-4-6-10-26/h7-8,11,14,20,23,27H,4-6,9-10,12-13,15-16H2,1-3H3
• InChIKey: HPTOHMXBMUWZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[5-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.078934
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.002351
• LogD (pH = 7.4): -0.5921245
• Log P: 1.7386311
• Molar Refractivity: 126.4635 cm^3
• Polarizability: 44.800095 Å^3
• Polar Surface Area: 71.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 2
• Log P: 1.14
• LOG S: -3.14
• Polar Surface Area: 71.78 Å^2