2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 564520
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)CC(CC(=O)N(C2CCN(CC2)C)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1CCS(=O)(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O3S/c1-20-9-4-17(5-10-20)21(13-15-2-7-19-8-3-15)18(22)12-16-6-11-25(23,24)14-16/h2-3,7-8,16-17H,4-6,9-14H2,1H3
• InChIKey: QCSJTWCCUJIOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.588274
• LogD (pH = 7.4): -1.0894707
• Log P: -0.9274798
• 摩尔折射率: 98.1684 cm^3
• 极化性: 38.83331 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.84
• LOG S: -1.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5