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

• ChemBase编号: 343152
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-12(2)20-10-7-13(8-11-20)18(23)21-9-3-4-14(21)15-5-6-16(24-15)17(19)22/h5-6,12-14H,3-4,7-11H2,1-2H3,(H2,19,22)
• InChIKey: SVMZDMQFOPRVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(propan-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1-isopropylpiperidine-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(1-isopropylpiperidin-4-yl)carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5722173
• LogD (pH = 7.4): -0.16329062
• Log P: 1.7630713
• 摩尔折射率: 96.7292 cm^3
• 极化性: 37.064365 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.23
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4