{4-[(2-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-4-yl}methanol

• ChemBase编号: 574578
• 分子式: C18H26ClNOS2
• 平均质量: 371.98814
• 单一同位素质量: 371.11443414
• SMILES: N1(C2CSCCSC2)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C1CSCCSC1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H26ClNOS2/c19-17-4-2-1-3-15(17)11-18(14-21)5-7-20(8-6-18)16-12-22-9-10-23-13-16/h1-4,16,21H,5-14H2
• InChIKey: RYZAMNKTOYRFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1-(1,4-dithiepan-6-yl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16988726
• LogD (pH = 7.4): 1.6207135
• Log P: 3.4828575
• 摩尔折射率: 104.7887 cm^3
• 极化性: 41.02294 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.9
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4