1-{3,5-dimethyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 689711
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)C)C(=O)C
• InChI: InChI=1S/C23H29N3O2/c1-15-21(16(2)24-22(15)17(3)27)23(28)25-12-9-20(10-13-25)26-11-8-18-6-4-5-7-19(18)14-26/h4-7,20,24H,8-14H2,1-3H3
• InChIKey: WJUNFKZQTCVEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.471211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30934966
• LogD (pH = 7.4): 1.464775
• Log P: 2.3329215
• Molar Refractivity: 113.5331 cm^3
• Polarizability: 42.454636 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.21
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3