N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 620314
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCCN1CC(O)CCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCCN1CCCC(C1)O
• InChI: InChI=1S/C22H35N3O4/c1-24-13-8-19(9-14-24)29-20-7-6-17(15-21(20)28-2)22(27)23-10-4-12-25-11-3-5-18(26)16-25/h6-7,15,18-19,26H,3-5,8-14,16H2,1-2H3,(H,23,27)
• InChIKey: QUWDGQCQKOHJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-[3-(3-hydroxy-1-piperidinyl)propyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484965
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.270765
• LogD (pH = 7.4): -1.8185382
• Log P: 0.61309254
• Molar Refractivity: 114.7986 cm^3
• Polarizability: 44.35771 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.24
• LOG S: -2.67
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 7