1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 363010
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(nc(cc(n1)C)C)CCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-14-19(2)26-23(25-18)10-11-24-15-20-8-4-5-9-22(20)29-17-21(28)16-27-12-6-3-7-13-27/h4-5,8-9,14,21,24,28H,3,6-7,10-13,15-17H2,1-2H3
• InChIKey: MGPISHDIVLMNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[2-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8330245
• LogD (pH = 7.4): -0.48047474
• Log P: 2.324069
• Molar Refractivity: 116.5628 cm^3
• Polarizability: 45.46058 Å^3
• Polar Surface Area: 70.51 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: 2.55
• LOG S: -3.68
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 10