N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(piperidin-3-yl)benzamide

• ChemBase ID: 677534
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(N(CC1CCN(CC1)CCO)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: OCCN1CCC(CC1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C21H33N3O2/c1-23(16-17-7-10-24(11-8-17)12-13-25)21(26)19-5-2-4-18(14-19)20-6-3-9-22-15-20/h2,4-5,14,17,20,22,25H,3,6-13,15-16H2,1H3
• InChIKey: XWFPXUMVSCHIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(piperidin-3-yl)benzamide
• Synonyms: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0361857
• LogD (pH = 7.4): -2.609356
• Log P: 1.2515618
• Molar Refractivity: 106.8352 cm^3
• Polarizability: 41.078125 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.99
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6