2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine

• ChemBase编号: 642532
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(ccs1)N
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1sccc1N)C
• InChI: InChI=1S/C17H28N4OS/c1-13(20-10-8-19(2)9-11-20)14-3-6-21(7-4-14)17(22)16-15(18)5-12-23-16/h5,12-14H,3-4,6-11,18H2,1-2H3
• InChIKey: BSZSEZANAMVIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine
• IUPAC传统名: 2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine
• 别名: 2-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-3-thiophenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5783347
• LogD (pH = 7.4): -0.16391346
• Log P: 1.7562951
• 摩尔折射率: 97.2581 cm^3
• 极化性: 36.64521 Å^3
• 极化表面积: 52.81 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: 1
• Log P: 0.8
• LOG S: -2.34
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3