4-(2-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase ID: 691475
• Molecular Formular: C17H25Cl2N3O
• Molecular Mass: 358.3059
• Monoisotopic Mass: 357.1374678
• SMILES: c1(CN2C(CCN3CCOCC3)CCCC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCCCC1CCN1CCOCC1)Cl
• InChI: InChI=1S/C17H25Cl2N3O/c18-16-11-20-12-17(19)15(16)13-22-5-2-1-3-14(22)4-6-21-7-9-23-10-8-21/h11-12,14H,1-10,13H2
• InChIKey: XNXAADXHPBNPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}ethyl)morpholine
• Synonyms: 4-(2-{1-[(3,5-dichloro-4-pyridinyl)methyl]-2-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.67
• LOG S: -3.08
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 95.8246 cm^3
• Polarizability: 37.601685 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14612865
• LogD (pH = 7.4): 2.0351772
• Log P: 2.6752965