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

• ChemBase ID: 703631
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: c12ccn(c1cccc2CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C23H36N4O/c1-24-12-14-27(15-13-24)22-9-11-26(18-20(22)6-4-16-28)17-19-5-3-7-23-21(19)8-10-25(23)2/h3,5,7-8,10,20,22,28H,4,6,9,11-18H2,1-2H3/t20-,22+/m1/s1
• InChIKey: YKZOFWCWUWFBRP-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8344133
• LogD (pH = 7.4): -1.1580695
• Log P: 2.0427885
• Molar Refractivity: 117.6322 cm^3
• Polarizability: 46.875874 Å^3
• Polar Surface Area: 34.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.1
• Polar Surface Area: 34.88 Å^2
• Rotatable Bonds: 6