{3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl}methanol

• ChemBase编号: 823042
• 分子式: C18H26ClNOS2
• 平均质量: 371.98814
• 单一同位素质量: 371.11443414
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)C1CSCCSC1
• Canonical SMILES: OCC1(CCCN(C1)C1CSCCSC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClNOS2/c19-16-4-1-3-15(9-16)10-18(14-21)5-2-6-20(13-18)17-11-22-7-8-23-12-17/h1,3-4,9,17,21H,2,5-8,10-14H2
• InChIKey: QQAKFDGHUFXYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(1,4-dithiepan-6-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37419862
• LogD (pH = 7.4): 1.8976883
• Log P: 3.6387649
• 摩尔折射率: 104.6347 cm^3
• 极化性: 41.022404 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: -4.15
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4