1-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 530825
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCCc1cccnc1
• InChI: InChI=1S/C23H33N3O3/c1-28-22-9-8-20(16-25-11-5-7-19-6-4-10-24-15-19)14-23(22)29-18-21(27)17-26-12-2-3-13-26/h4,6,8-10,14-15,21,25,27H,2-3,5,7,11-13,16-18H2,1H3
• InChIKey: YMLNCVYLNUTRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-5-({[3-(3-pyridinyl)propyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078965
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.305174
• LogD (pH = 7.4): -1.4260159
• Log P: 2.2503898
• Molar Refractivity: 115.5667 cm^3
• Polarizability: 45.341732 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -2.77
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11