1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase ID: 753732
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(Cc2cc3c([nH]cc3)cc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)O)C
• InChI: InChI=1S/C19H28N2O/c1-14(2)11-19(22)16-6-9-21(10-7-16)13-15-3-4-18-17(12-15)5-8-20-18/h3-5,8,12,14,16,19-20,22H,6-7,9-11,13H2,1-2H3
• InChIKey: UOIXASJWMBDLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC Traditional name: 1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-methylbutan-1-ol
• Synonyms: 1-[1-(1H-indol-5-ylmethyl)-4-piperidinyl]-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924203
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2968366
• LogD (pH = 7.4): 1.9201877
• Log P: 3.4627502
• Molar Refractivity: 92.3219 cm^3
• Polarizability: 37.277233 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.26
• LOG S: -3.17
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5