N-cyclohexyl-N-ethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 689318
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C1CCCCC1
• InChI: InChI=1S/C25H40N4O/c1-2-29(24-10-4-3-5-11-24)25(30)22-9-7-15-28(20-22)23-12-16-27(17-13-23)19-21-8-6-14-26-18-21/h6,8,14,18,22-24H,2-5,7,9-13,15-17,19-20H2,1H3
• InChIKey: LZAGTCHOUVZYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8542801
• LogD (pH = 7.4): 0.13168089
• Log P: 2.7492824
• Molar Refractivity: 123.5012 cm^3
• Polarizability: 48.346775 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.49
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6