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

• ChemBase ID: 721699
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1(ccc2c1cccc2)CCNC1CCN(c2ccc(C(=O)N(C)C)cc2)CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C24H30N4O/c1-26(2)24(29)20-7-9-22(10-8-20)27-16-12-21(13-17-27)25-14-18-28-15-11-19-5-3-4-6-23(19)28/h3-11,15,21,25H,12-14,16-18H2,1-2H3
• InChIKey: FTNPPFTXMSINHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.079466544
• LogD (pH = 7.4): 0.5003248
• Log P: 3.1471992
• Molar Refractivity: 119.587 cm^3
• Polarizability: 46.434128 Å^3
• Polar Surface Area: 40.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -5.52
• Polar Surface Area: 40.51 Å^2