N1,N1-dimethyl-N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 493620
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CC(C(=O)NCc2c3c(sc2)CCCC3)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H27N3O2S/c1-20(2)18(23)21-9-5-6-13(11-21)17(22)19-10-14-12-24-16-8-4-3-7-15(14)16/h12-13H,3-11H2,1-2H3,(H,19,22)
• InChIKey: IBMGHXIXNFVRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.683705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2662306
• LogD (pH = 7.4): 2.2662306
• Log P: 2.2662306
• 摩尔折射率: 96.8149 cm^3
• 极化性: 36.715748 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.62
• LOG S: -3.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3