1-{5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 630885
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(sc(C2N(C(=O)COCC)CCC2)cc1)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: CCOCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H27N3O4S/c1-2-26-12-17(23)22-9-3-4-14(22)15-5-6-16(27-15)19(25)21-10-7-13(8-11-21)18(20)24/h5-6,13-14H,2-4,7-12H2,1H3,(H2,20,24)
• InChIKey: NAPPIBJUXVMPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine-4-carboxamide
• 别名: 1-({5-[1-(ethoxyacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.51136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39926904
• LogD (pH = 7.4): 0.39926913
• Log P: 0.39926913
• 摩尔折射率: 103.035 cm^3
• 极化性: 39.358063 Å^3
• 极化表面积: 92.94 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: 1
• Log P: -1.17
• LOG S: -2.38
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6