1-methyl-4-{1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 376421
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)nccs1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)c1nccs1
• InChI: InChI=1S/C19H31N5OS/c1-21-10-12-22(13-11-21)18(25)16-3-2-7-24(15-16)17-4-8-23(9-5-17)19-20-6-14-26-19/h6,14,16-17H,2-5,7-13,15H2,1H3
• InChIKey: JYJNOGRMWLLNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(1,3-thiazol-2-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.577564
• LogD (pH = 7.4): -0.7854678
• Log P: 1.1676857
• 摩尔折射率: 106.513 cm^3
• 极化性: 40.784466 Å^3
• 极化表面积: 42.92 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: 0.84
• LOG S: -2.67
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3