5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 857833
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(c2sc(C(=O)NCCN3CCCCC3)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-25-14-18(23)22-12-5-6-15(22)16-7-8-17(26-16)19(24)20-9-13-21-10-3-2-4-11-21/h7-8,15H,2-6,9-14H2,1H3,(H,20,24)
• InChIKey: HFAPPZXBSDGMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(methoxyacetyl)-2-pyrrolidinyl]-N-[2-(1-piperidinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.934254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73926514
• LogD (pH = 7.4): 0.9598655
• Log P: 1.4216278
• 摩尔折射率: 103.3467 cm^3
• 极化性: 39.61693 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.47
• LOG S: -3.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7