3-chloro-2-[2-(3-methoxypropyl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 583517
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)[nH]c2c(c1Cl)cccc2
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H23ClN2O2/c1-23-12-6-8-13-7-4-5-11-21(13)18(22)17-16(19)14-9-2-3-10-15(14)20-17/h2-3,9-10,13,20H,4-8,11-12H2,1H3
• InChIKey: RJVRHQYELOVPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.275615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3345253
• LogD (pH = 7.4): 3.3344753
• Log P: 3.334526
• Molar Refractivity: 93.0643 cm^3
• Polarizability: 36.805885 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -3.73
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5