2-[1-(1H-indole-7-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 698095
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c2[nH]ccc2ccc1
• Canonical SMILES: O=C(c1cccc2c1[nH]cc2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O/c27-23(21-7-3-6-18-8-12-24-22(18)21)25-14-10-20(11-15-25)26-13-9-17-4-1-2-5-19(17)16-26/h1-8,12,20,24H,9-11,13-16H2
• InChIKey: BRDLOJNZQAOUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-indole-7-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(1H-indole-7-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(1H-indol-7-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.011556735
• LogD (pH = 7.4): 1.6472561
• Log P: 3.161168
• Molar Refractivity: 109.3896 cm^3
• Polarizability: 42.735985 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: 2.7
• LOG S: -4.13
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2