4-(piperidin-1-yl)-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 594334
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)C(=O)c1ccc(s1)C1CCCN1)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2S/c21-19(26)20(24-11-2-1-3-12-24)8-13-23(14-9-20)18(25)17-7-6-16(27-17)15-5-4-10-22-15/h6-7,15,22H,1-5,8-14H2,(H2,21,26)
• InChIKey: NJEUBLJDCICVMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5290165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.518518
• LogD (pH = 7.4): -1.6115569
• Log P: 1.1168325
• 摩尔折射率: 107.6027 cm^3
• 极化性: 41.545322 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.56
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4