N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 566839
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c3c(sc2)CCCC3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H23N3O2S/c17-16(21)19-7-3-4-11(9-19)15(20)18-8-12-10-22-14-6-2-1-5-13(12)14/h10-11H,1-9H2,(H2,17,21)(H,18,20)
• InChIKey: IEEMNPPYOUTDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.328543
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8188784
• LogD (pH = 7.4): 1.8188785
• Log P: 1.8188785
• 摩尔折射率: 87.0215 cm^3
• 极化性: 33.047688 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.32
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3