2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 431368
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c23-19(18-6-3-10-20-18)21-12-8-17(9-13-21)22-11-7-15-4-1-2-5-16(15)14-22/h1-6,10,17,20H,7-9,11-14H2
• InChIKey: WFPCSTDYWJKEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(1H-pyrrol-2-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1234792
• LogD (pH = 7.4): 0.48350492
• Log P: 2.0622911
• Molar Refractivity: 92.9394 cm^3
• Polarizability: 35.191833 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.94
• LOG S: -2.26
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2