1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 852681
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C26H33N5O/c32-26(28-18-20-4-3-11-27-17-20)21-7-14-31(15-8-21)24-9-12-30(13-10-24)19-23-16-22-5-1-2-6-25(22)29-23/h1-6,11,16-17,21,24,29H,7-10,12-15,18-19H2,(H,28,32)
• InChIKey: VSFCXJANEXZKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(1H-indol-2-ylmethyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8477497
• LogD (pH = 7.4): -0.63485914
• Log P: 1.9568566
• Molar Refractivity: 128.5723 cm^3
• Polarizability: 51.00968 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -3.69
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6