N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 632352
• Molecular Formular: C26H42N4O
• Molecular Mass: 426.63788
• Monoisotopic Mass: 426.33586198
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H42N4O/c1-3-29-14-6-9-25(29)19-27-26(31)22-10-17-30(18-11-22)24-12-15-28(16-13-24)20-23-8-5-4-7-21(23)2/h4-5,7-8,22,24-25H,3,6,9-20H2,1-2H3,(H,27,31)
• InChIKey: BGLNCHCOIDMHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.037767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.557391
• LogD (pH = 7.4): -1.3686273
• Log P: 2.7857313
• Molar Refractivity: 130.1727 cm^3
• Polarizability: 50.709896 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -2.14
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6