1-[cyclohexyl(methyl)amino]-3-[2-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 837846
• Molecular Formular: C25H43N3O2
• Molecular Mass: 417.62782
• Monoisotopic Mass: 417.33552763
• SMILES: c1(c(OCC(CN(C2CCCCC2)C)O)cccc1)CN(CCCN1CCCC1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)CCCN1CCCC1
• InChI: InChI=1S/C25H43N3O2/c1-26(15-10-18-28-16-8-9-17-28)19-22-11-6-7-14-25(22)30-21-24(29)20-27(2)23-12-4-3-5-13-23/h6-7,11,14,23-24,29H,3-5,8-10,12-13,15-21H2,1-2H3
• InChIKey: AJFIPVCRFVAVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[3-(1-pyrrolidinyl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.848642
• LogD (pH = 7.4): -1.5474494
• Log P: 3.4289532
• Molar Refractivity: 126.4852 cm^3
• Polarizability: 49.757587 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.48
• LOG S: -2.01
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 12