1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 848029
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H30N4O2S/c1-15-21-18(14-27-15)20(26)23-11-6-17(7-12-23)24-10-4-5-16(13-24)19(25)22-8-2-3-9-22/h14,16-17H,2-13H2,1H3
• InChIKey: CZBJKRKOFWDVDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6157258
• LogD (pH = 7.4): -1.2538828
• Log P: 0.7409773
• 摩尔折射率: 107.0425 cm^3
• 极化性: 40.916325 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.39
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3