2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 353576
• 分子式: C21H31FN2O3S
• 平均质量: 410.5458432
• 单一同位素质量: 410.20394208
• SMILES: S1(=O)(=O)CC(CC(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C21H31FN2O3S/c1-23(21(25)14-19-9-13-28(26,27)16-19)15-18-7-11-24(12-8-18)10-6-17-2-4-20(22)5-3-17/h2-5,18-19H,6-16H2,1H3
• InChIKey: NRTZWTDYCKGLGW-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-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9903278
• LogD (pH = 7.4): -0.37222323
• Log P: 1.1821566
• 摩尔折射率: 110.1147 cm^3
• 极化性: 43.007565 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.84
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7