[1-(1-benzothiophen-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 509008
• Molecular Formular: C23H27NO2S
• Molecular Mass: 381.53098
• Monoisotopic Mass: 381.17625011
• SMILES: c1(sc2c(c1)cccc2)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H27NO2S/c1-26-20-8-4-6-18(12-20)14-23(17-25)10-5-11-24(16-23)15-21-13-19-7-2-3-9-22(19)27-21/h2-4,6-9,12-13,25H,5,10-11,14-17H2,1H3
• InChIKey: KAZDKPJHCHCZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzothiophen-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(1-benzothiophen-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-(1-benzothien-2-ylmethyl)-3-(3-methoxybenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.333149
• LogD (pH = 7.4): 2.7655134
• Log P: 4.656377
• Molar Refractivity: 111.6705 cm^3
• Polarizability: 44.710262 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -3.99
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5