1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 358579
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)sc(cc1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H31N3O2S/c1-16-6-7-19(27-16)21(26)23-13-8-18(9-14-23)24-12-4-5-17(15-24)20(25)22-10-2-3-11-22/h6-7,17-18H,2-5,8-15H2,1H3
• InChIKey: XCKKRWXBXODYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-methyl-2-thienyl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2332761
• LogD (pH = 7.4): 0.10734141
• Log P: 2.1320117
• 摩尔折射率: 109.7116 cm^3
• 极化性: 41.775703 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3