3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 352638
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c([nH]cc3)cc2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H34N4O/c1-24-10-12-26(13-11-24)22-7-9-25(17-20(22)3-2-14-27)16-18-4-5-21-19(15-18)6-8-23-21/h4-6,8,15,20,22-23,27H,2-3,7,9-14,16-17H2,1H3/t20-,22+/m1/s1
• InChIKey: CUXONFGLCYVUTF-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.256311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9707103
• LogD (pH = 7.4): -1.0811663
• Log P: 1.8191125
• Molar Refractivity: 112.7355 cm^3
• Polarizability: 45.112564 Å^3
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -1.65
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 6