4-[(dimethylamino)methyl]-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-ol

• ChemBase ID: 820153
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C22H35N3O2/c1-24(2)17-22(27)9-4-13-25(14-10-22)21(26)20-6-3-5-19(16-20)15-18-7-11-23-12-8-18/h3,5-6,16,18,23,27H,4,7-15,17H2,1-2H3
• InChIKey: HEICXTBCQUENRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[3-(4-piperidinylmethyl)benzoyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9084373
• LogD (pH = 7.4): -2.9427712
• Log P: 1.5987073
• Molar Refractivity: 111.2294 cm^3
• Polarizability: 42.922832 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.71
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5