ethyl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase ID: 784912
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)CC1CC1
• InChI: InChI=1S/C22H27ClN2O3/c1-3-28-21(27)22(13-15-4-5-15)8-10-25(11-9-22)20(26)19-14(2)17-12-16(23)6-7-18(17)24-19/h6-7,12,15,24H,3-5,8-11,13H2,1-2H3
• InChIKey: XWZGQPXFXVFJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2517247
• LogD (pH = 7.4): 4.2517247
• Log P: 4.2517247
• Molar Refractivity: 110.0888 cm^3
• Polarizability: 43.40615 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -6.78
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4