{3-[(3-chlorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 394931
• 分子式: C22H26ClNO2S
• 平均质量: 403.96534
• 单一同位素质量: 403.13727776
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)scc2c1CCCC2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1scc2c1CCCC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClNO2S/c23-18-7-3-5-16(11-18)12-22(15-25)9-4-10-24(14-22)21(26)20-19-8-2-1-6-17(19)13-27-20/h3,5,7,11,13,25H,1-2,4,6,8-10,12,14-15H2
• InChIKey: SMNILZYEFVRQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1313596
• LogD (pH = 7.4): 5.1313596
• Log P: 5.1313596
• 摩尔折射率: 111.5891 cm^3
• 极化性: 42.54768 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.79
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4