1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 528883
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)N(CCc3ncccc3)C)CC2)CC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)C1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H27N3O3S/c1-20(10-7-16-4-2-3-9-19-16)18(22)15-5-11-21(12-6-15)17-8-13-25(23,24)14-17/h2-4,9,15,17H,5-8,10-14H2,1H3
• InChIKey: WQRCKFKQFIZUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.038225
• LogD (pH = 7.4): -0.6352693
• Log P: -0.49094144
• 摩尔折射率: 97.1695 cm^3
• 极化性: 38.83594 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: -0.56
• LOG S: -1.4
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5