2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase ID: 638609
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O2/c21-20(26)24-10-3-6-18(24)19(25)22-12-8-17(9-13-22)23-11-7-15-4-1-2-5-16(15)14-23/h1-2,4-5,17-18H,3,6-14H2,(H2,21,26)
• InChIKey: FFGJVMMHWWPJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• Synonyms: 2-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5571008
• LogD (pH = 7.4): -0.9353457
• Log P: 0.6108326
• Molar Refractivity: 101.2958 cm^3
• Polarizability: 38.9247 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.35
• LOG S: -3.41
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 2