1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 636133
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: n1c(cc[nH]1)CN(Cc1cc(c(OCC(CN2CCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C22H34N4O3/c1-25(15-19-9-10-23-24-19)14-18-7-8-21(22(13-18)28-2)29-17-20(27)16-26-11-5-3-4-6-12-26/h7-10,13,20,27H,3-6,11-12,14-17H2,1-2H3,(H,23,24)
• InChIKey: ZHWDVAOWGFDRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-azepan-1-yl-3-(2-methoxy-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83037
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1926014
• LogD (pH = 7.4): 0.5156854
• Log P: 2.3926735
• Molar Refractivity: 116.0295 cm^3
• Polarizability: 44.96182 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.2
• LOG S: -3.86
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10