1-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 501579
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: n1n(c(cc1C)C)CCCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCCn1nc(cc1C)C
• InChI: InChI=1S/C23H36N4O2/c1-19-15-20(2)27(25-19)14-8-11-24-16-21-9-4-5-10-23(21)29-18-22(28)17-26-12-6-3-7-13-26/h4-5,9-10,15,22,24,28H,3,6-8,11-14,16-18H2,1-2H3
• InChIKey: ZGXCHTBEYONSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.966369
• LogD (pH = 7.4): -0.95803666
• Log P: 2.2330713
• Molar Refractivity: 129.4918 cm^3
• Polarizability: 45.893085 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.04
• LOG S: -3.98
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11