3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase ID: 338155
• Molecular Formular: C21H28ClN3O
• Molecular Mass: 373.91952
• Monoisotopic Mass: 373.19209021
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C21H28ClN3O/c1-14-17-5-2-6-18(22)21(17)24-19(14)13-25-11-3-4-15(12-25)7-10-20(26)23-16-8-9-16/h2,5-6,15-16,24H,3-4,7-13H2,1H3,(H,23,26)
• InChIKey: XTSUFBUROVMEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499758
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0802629
• LogD (pH = 7.4): 2.854398
• Log P: 3.7174044
• Molar Refractivity: 106.8218 cm^3
• Polarizability: 42.556583 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.59
• LOG S: -4.96
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6