1-methyl-4-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 677027
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)ncsc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C20H31N5O2S/c1-22-9-11-24(12-10-22)19(26)16-3-2-6-25(13-16)17-4-7-23(8-5-17)20(27)18-14-28-15-21-18/h14-17H,2-13H2,1H3
• InChIKey: OCAPBKHWXBUIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(1,3-thiazol-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.7414885
• LogD (pH = 7.4): -2.0588892
• Log P: 0.059234675
• 摩尔折射率: 111.1109 cm^3
• 极化性: 42.525135 Å^3
• 极化表面积: 59.99 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.58
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3