1-[1-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase ID: 567481
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1cc2c(cc1)CNCC2
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C20H29N3O2/c24-19-6-11-22(12-7-19)18-4-9-23(10-5-18)20(25)16-1-2-17-14-21-8-3-15(17)13-16/h1-2,13,18-19,21,24H,3-12,14H2
• InChIKey: XFIBMHJUKQFDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[1-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)piperidin-4-yl]piperidin-4-ol
• Synonyms: 1'-(1,2,3,4-tetrahydro-6-isoquinolinylcarbonyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.0989895
• LogD (pH = 7.4): -3.1538756
• Log P: 0.2143413
• Molar Refractivity: 100.6628 cm^3
• Polarizability: 38.502193 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -2.48
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2