1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(piperidin-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 632573
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(CC(CN(Cc2cc3c(cc2C)OCO3)CC1)O)C1CCNCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCNCC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H29N3O3/c1-14-8-18-19(25-13-24-18)9-15(14)10-21-6-7-22(12-17(23)11-21)16-2-4-20-5-3-16/h8-9,16-17,20,23H,2-7,10-13H2,1H3
• InChIKey: NESCAIMGIDMNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(piperidin-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(piperidin-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.515166
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.992237
• LogD (pH = 7.4): -2.6942723
• Log P: 0.91184026
• Molar Refractivity: 97.5778 cm^3
• Polarizability: 38.550945 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2
• Log P: 1.4
• LOG S: -1.92