N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase ID: 854751
• Molecular Formular: C19H35N3O
• Molecular Mass: 321.5007
• Monoisotopic Mass: 321.27801276
• SMILES: N1(CC(CNC(=O)C2CCCCC2)CC1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H35N3O/c1-21-10-7-16(8-11-21)14-22-12-9-17(15-22)13-20-19(23)18-5-3-2-4-6-18/h16-18H,2-15H2,1H3,(H,20,23)
• InChIKey: XJYDHDVTJMARBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.101435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6877713
• LogD (pH = 7.4): -2.2204745
• Log P: 1.8786918
• Molar Refractivity: 96.4032 cm^3
• Polarizability: 37.80477 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.52
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5