3-[(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 655412
• Molecular Formular: C22H28ClN3
• Molecular Mass: 369.93082
• Monoisotopic Mass: 369.19717559
• SMILES: N1(CC(C2CCN(Cc3cnccc3)CC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28ClN3/c23-22-5-3-18(4-6-22)15-26-13-9-21(17-26)20-7-11-25(12-8-20)16-19-2-1-10-24-14-19/h1-6,10,14,20-21H,7-9,11-13,15-17H2
• InChIKey: QYTSNCFMXQJQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• Synonyms: 3-({4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.15189
• LogD (pH = 7.4): 1.1671463
• Log P: 3.7709496
• Molar Refractivity: 109.5483 cm^3
• Polarizability: 42.750217 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -3.45
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5