2-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-1-methylazepane

• ChemBase ID: 791001
• Molecular Formular: C18H27ClN4O
• Molecular Mass: 350.88618
• Monoisotopic Mass: 350.18733918
• SMILES: C(=O)(N1CCN(Cc2cnc(Cl)cc2)CC1)C1N(C)CCCCC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H27ClN4O/c1-21-8-4-2-3-5-16(21)18(24)23-11-9-22(10-12-23)14-15-6-7-17(19)20-13-15/h6-7,13,16H,2-5,8-12,14H2,1H3
• InChIKey: NWKFHZHJFUCJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-1-methylazepane
• IUPAC Traditional name: 2-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-1-methylazepane
• Synonyms: 2-({4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1-methylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9993073
• LogD (pH = 7.4): 0.9431685
• Log P: 1.9935955
• Molar Refractivity: 98.5485 cm^3
• Polarizability: 38.100323 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -3.11
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3