3-[(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 660817
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H38N4O/c1-18-19(2)25-24-21(6-4-8-22(18)24)17-27-10-9-23(20(16-27)7-5-15-29)28-13-11-26(3)12-14-28/h4,6,8,20,23,25,29H,5,7,9-17H2,1-3H3/t20-,23+/m1/s1
• InChIKey: GYEXNEWWZYIACY-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.81
• LOG S: -2.64
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 122.9264 cm^3
• Polarizability: 48.64319 Å^3
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.662397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.334166
• LogD (pH = 7.4): -0.61643153
• Log P: 2.5320952