N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 342557
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2ccc(CN3CCCCC3)cc2)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CN1CCCCC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H28N2O3S/c1-20(18-9-13-25(23,24)14-10-18)19(22)17-7-5-16(6-8-17)15-21-11-3-2-4-12-21/h5-8,18H,2-4,9-15H2,1H3
• InChIKey: UHFXNDUSCUNAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2690942
• LogD (pH = 7.4): -0.65071
• Log P: 0.9030445
• 摩尔折射率: 101.4445 cm^3
• 极化性: 39.500996 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.34
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4