3-chloro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 340073
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H22ClN3O/c1-12-6-4-5-9-22(12)13-10-21(11-13)18(23)17-16(19)14-7-2-3-8-15(14)20-17/h2-3,7-8,12-13,20H,4-6,9-11H2,1H3
• InChIKey: ZGGVCUVGVIDVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3-chloro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• Synonyms: 3-chloro-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.27694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8314507
• LogD (pH = 7.4): 2.5521083
• Log P: 3.067874
• Molar Refractivity: 92.9797 cm^3
• Polarizability: 36.9139 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.43
• LOG S: -3.69
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2