2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase编号: 371682
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: S1(=O)(=O)CC(N(CC(=O)NC2CCN(c3ccc(cc3)F)CC2)C)CC1
• Canonical SMILES: O=C(CN(C1CCS(=O)(=O)C1)C)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O3S/c1-21(17-8-11-26(24,25)13-17)12-18(23)20-15-6-9-22(10-7-15)16-4-2-14(19)3-5-16/h2-5,15,17H,6-13H2,1H3,(H,20,23)
• InChIKey: WTELTMMUAFNLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• 别名: N~2~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~-[1-(4-fluorophenyl)-4-piperidinyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.589864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3873398
• LogD (pH = 7.4): -0.079468146
• Log P: -0.074401885
• 摩尔折射率: 99.5086 cm^3
• 极化性: 38.73895 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5