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

• ChemBase编号: 514726
• 分子式: C20H28FN3O4S
• 平均质量: 425.5174232
• 单一同位素质量: 425.17845561
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H28FN3O4S/c21-17-4-1-16(2-5-17)13-22-19(25)6-3-15-7-10-24(11-8-15)20(26)23-18-9-12-29(27,28)14-18/h1-2,4-5,15,18H,3,6-14H2,(H,22,25)(H,23,26)
• InChIKey: VTCXNVXCBWJGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.4603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07746684
• LogD (pH = 7.4): 0.07746721
• Log P: 0.07746725
• 摩尔折射率: 107.4896 cm^3
• 极化性: 42.141533 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -4.57
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6