N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 465500
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C22H35N3O4/c1-24-12-8-19(9-13-24)29-20-7-6-17(15-21(20)28-2)22(27)23-10-14-25-11-4-3-5-18(25)16-26/h6-7,15,18-19,26H,3-5,8-14,16H2,1-2H3,(H,23,27)
• InChIKey: XLFKKGHMTCMRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548887
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.338035
• LogD (pH = 7.4): -0.8104589
• Log P: 0.99770147
• Molar Refractivity: 114.5342 cm^3
• Polarizability: 44.3577 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: 1.65
• LOG S: -2.43
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 7