N-[(1-methylpiperidin-3-yl)methyl]-1,1-dioxo-N-(2-phenylethyl)-1λ6-thiane-4-carboxamide

• ChemBase编号: 739535
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: S1(=O)(=O)CCC(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)CC1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)C1CCS(=O)(=O)CC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O3S/c1-22-12-5-8-19(16-22)17-23(13-9-18-6-3-2-4-7-18)21(24)20-10-14-27(25,26)15-11-20/h2-4,6-7,19-20H,5,8-17H2,1H3
• InChIKey: SDISFXRKPCRPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-1,1-dioxo-N-(2-phenylethyl)-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-1,1-dioxo-N-(2-phenylethyl)-1λ^6-thiane-4-carboxamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66275173
• LogD (pH = 7.4): 0.943848
• Log P: 1.2590247
• 摩尔折射率: 109.9024 cm^3
• 极化性: 43.401787 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.34
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6