4-(4-{[1-(1H-indol-1-yl)propan-2-yl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase ID: 745849
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: n1(ccc2c1cccc2)CC(NC1CCN(c2ccc(C(=O)N(C)C)cc2)CC1)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC1CCN(CC1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C25H32N4O/c1-19(18-29-15-12-20-6-4-5-7-24(20)29)26-22-13-16-28(17-14-22)23-10-8-21(9-11-23)25(30)27(2)3/h4-12,15,19,22,26H,13-14,16-18H2,1-3H3
• InChIKey: WTKCBSNYNOGSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1-(1H-indol-1-yl)propan-2-yl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-{[1-(indol-1-yl)propan-2-yl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• Synonyms: 4-(4-{[2-(1H-indol-1-yl)-1-methylethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33422408
• LogD (pH = 7.4): 0.8522969
• Log P: 3.5637743
• Molar Refractivity: 124.0058 cm^3
• Polarizability: 48.280342 Å^3
• Polar Surface Area: 40.51 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: 3.39
• LOG S: -5.31
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 6