3-chloro-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 340561
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)[nH]c2c(c1Cl)cccc2
• Canonical SMILES: O=C(c1[nH]c2c(c1Cl)cccc2)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H26ClN3O/c21-18-16-8-1-2-9-17(16)22-19(18)20(25)24-13-4-3-7-15(24)10-14-23-11-5-6-12-23/h1-2,8-9,15,22H,3-7,10-14H2
• InChIKey: ZSPXTSWJLOTSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3-chloro-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3-chloro-2-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.281345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06784241
• LogD (pH = 7.4): 1.2946106
• Log P: 3.171023
• Molar Refractivity: 102.9363 cm^3
• Polarizability: 40.600536 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -4.29
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4