1-(4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 492139
• Molecular Formular: C23H39N3O3
• Molecular Mass: 405.57406
• Monoisotopic Mass: 405.29914212
• SMILES: N1(CC2CC2)CCN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C23H39N3O3/c1-18(2)24(3)16-21(27)17-29-22-8-7-20(13-23(22)28-4)15-26-11-9-25(10-12-26)14-19-5-6-19/h7-8,13,18-19,21,27H,5-6,9-12,14-17H2,1-4H3
• InChIKey: JYDWTNLIGJZXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-(4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• Synonyms: 1-(4-{[4-(cyclopropylmethyl)-1-piperazinyl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.026168
• LogD (pH = 7.4): -0.90717095
• Log P: 2.3886895
• Molar Refractivity: 118.6682 cm^3
• Polarizability: 46.729836 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -1.04
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9