1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 643417
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(ncs1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H30N4O2S/c1-15-18(27-14-21-15)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: DTSKOZJUWQYWQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.53
• 极化表面积: 56.75 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8610854
• LogD (pH = 7.4): -1.4998151
• Log P: 0.49587184
• 摩尔折射率: 107.3494 cm^3
• 极化性: 40.9186 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3