1-(carbamoylmethyl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 504557
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)C1CN(CC(=O)N)CCC1)(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,25-11-9-16-6-3-4-7-17(16)13-25)15-23-20(27)18-8-5-10-24(12-18)14-19(22)26/h3-4,6-7,18H,5,8-15H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: WDUSFKWLPRECGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7369401
• LogD (pH = 7.4): -0.28489506
• Log P: 0.98711956
• Molar Refractivity: 107.84 cm^3
• Polarizability: 41.882458 Å^3
• Polar Surface Area: 78.67 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: 2.22
• LOG S: -3.81
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6