3-chloro-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 496461
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1Cl)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H23ClN4O/c22-18-16-3-1-2-4-17(16)24-19(18)21(27)25-10-7-15(8-11-25)20-23-9-12-26(20)13-14-5-6-14/h1-4,9,12,14-15,24H,5-8,10-11,13H2
• InChIKey: AJIJOGKEWYXALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3-chloro-2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3-chloro-2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.281233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4922435
• LogD (pH = 7.4): 3.1420286
• Log P: 3.1725962
• Molar Refractivity: 106.729 cm^3
• Polarizability: 41.71228 Å^3
• Polar Surface Area: 53.92 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: 2.14
• LOG S: -3.82
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4