4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 465344
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(COc3ccc(cc3)C)CCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H27NO4S/c1-15-4-6-18(7-5-15)24-14-16-3-2-10-20(13-16)19(21)17-8-11-25(22,23)12-9-17/h4-7,16-17H,2-3,8-14H2,1H3
• InChIKey: MOIDURZDYZKLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.95
• LOG S: -3.53
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.3847157
• LogD (pH = 7.4): 1.3847169
• Log P: 1.384717
• 摩尔折射率: 98.1091 cm^3
• 极化性: 38.808823 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0