1-(1,4-dithiepan-6-yl)-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase编号: 512997
• 分子式: C19H27NO2S2
• 平均质量: 365.55318
• 单一同位素质量: 365.14832111
• SMILES: N1(CC(C(=O)c2c(cc(cc2)OC)C)CCC1)C1CSCCSC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C19H27NO2S2/c1-14-10-17(22-2)5-6-18(14)19(21)15-4-3-7-20(11-15)16-12-23-8-9-24-13-16/h5-6,10,15-16H,3-4,7-9,11-13H2,1-2H3
• InChIKey: DCAKBHFKBVUUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: [1-(1,4-dithiepan-6-yl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.779905
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6498327
• LogD (pH = 7.4): 2.408931
• Log P: 3.4827862
• 摩尔折射率: 105.8969 cm^3
• 极化性: 41.113834 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.52
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3