4-methoxy-2-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol

• ChemBase ID: 697029
• Molecular Formular: C30H39N3O3
• Molecular Mass: 489.64896
• Monoisotopic Mass: 489.29914212
• SMILES: c1(CN2CCC(C(N(Cc3cnccc3)CCOC)Cc3ccccc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cc(OC)ccc1O)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H39N3O3/c1-35-18-17-33(22-25-9-6-14-31-21-25)29(19-24-7-4-3-5-8-24)26-12-15-32(16-13-26)23-27-20-28(36-2)10-11-30(27)34/h3-11,14,20-21,26,29,34H,12-13,15-19,22-23H2,1-2H3
• InChIKey: AOMDZXOTIQBJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 4-methoxy-2-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• Synonyms: 4-methoxy-2-[(4-{1-[(2-methoxyethyl)(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.009517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2206523
• LogD (pH = 7.4): 0.48936272
• Log P: 3.3533075
• Molar Refractivity: 145.8509 cm^3
• Polarizability: 56.79327 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.3
• LOG S: -2.72
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 10