N-cycloheptyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 862198
• Molecular Formular: C27H50N4O2
• Molecular Mass: 462.7115
• Monoisotopic Mass: 462.39337686
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NC1CCCCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CC[C@H]([C@H](C1)CCC(=O)NC1CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C27H50N4O2/c1-2-14-29-15-11-25(12-16-29)31-17-13-26(30-18-20-33-21-19-30)23(22-31)9-10-27(32)28-24-7-5-3-4-6-8-24/h23-26H,2-22H2,1H3,(H,28,32)/t23-,26+/m0/s1
• InChIKey: HJDXTKCBSYBLQI-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-cycloheptyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-cycloheptyl-3-[(3S*,4R*)-4-(4-morpholinyl)-1'-propyl-1,4'-bipiperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.046556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6504102
• LogD (pH = 7.4): -0.67387486
• Log P: 2.6134033
• Molar Refractivity: 136.8553 cm^3
• Polarizability: 54.02801 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -2.15
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6