N-(2-methylpropyl)-5-{1-[2-(piperidin-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 354249
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CN2CCCCC2)C(c2sc(C(=O)NCC(C)C)cc2)CCC1
• Canonical SMILES: CC(CNC(=O)c1ccc(s1)C1CCCN1C(=O)CN1CCCCC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-15(2)13-21-20(25)18-9-8-17(26-18)16-7-6-12-23(16)19(24)14-22-10-4-3-5-11-22/h8-9,15-16H,3-7,10-14H2,1-2H3,(H,21,25)
• InChIKey: ZKBYGNHFFANNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-5-{1-[2-(piperidin-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-5-{1-[2-(piperidin-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-isobutyl-5-[1-(1-piperidinylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.948541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8757585
• LogD (pH = 7.4): 2.4408228
• Log P: 2.7129064
• 摩尔折射率: 106.0474 cm^3
• 极化性: 40.738808 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6