4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 579017
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(c3ccccc3)(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H25NO3S/c1-18(16-6-3-2-4-7-16)10-5-11-19(14-18)17(20)15-8-12-23(21,22)13-9-15/h2-4,6-7,15H,5,8-14H2,1H3
• InChIKey: YJDBWXGGZKSFFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4440694
• LogD (pH = 7.4): 1.4440706
• Log P: 1.4440706
• 摩尔折射率: 91.4712 cm^3
• 极化性: 36.352654 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.62
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2