3-({4-[3-(3,3-diethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 486922
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(CC1)(CC)CC
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H40N4O/c1-3-25(4-2)11-16-29(20-25)24(30)22-8-6-13-28(19-22)23-9-14-27(15-10-23)18-21-7-5-12-26-17-21/h5,7,12,17,22-23H,3-4,6,8-11,13-16,18-20H2,1-2H3
• InChIKey: LOHCNZQMOTXGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(3,3-diethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[3-(3,3-diethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-[(3,3-diethylpyrrolidin-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9701593
• LogD (pH = 7.4): -0.043500897
• Log P: 2.6311123
• Molar Refractivity: 123.3511 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: 3.44
• LOG S: -3.85
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6